N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide

C192H170Br2F12N40O32 — CID 167601437

IUPACN-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(Br)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)COC3)cc21
InChIInChI=1S/2C26H24FN5O4.2C25H23F2N5O4.2C25H22FN5O5.2C20H16BrF2N5O3/c2*1-31-21-13-17(7-10-26(35)8-3-9-26)5-6-22(21)36-16-20(24(31)33)30-25(34)32-15-18(14-29-32)12-19-4-2-11-28-23(19)27;2*1-25(2,35)9-8-15-4-6-20-19(11-15)31(3)23(33)18(14-36-20)29-24(34)32-13-16(12-28-32)10-17-5-7-21(26)30-22(17)27;2*1-30-20-10-16(6-7-25(34)14-35-15-25)4-5-21(20)36-13-19(23(30)32)29-24(33)31-12-17(11-28-31)9-18-3-2-8-27-22(18)26;2*1-27-15-7-13(21)3-4-16(15)31-10-14(19(27)29)25-20(30)28-9-11(8-24-28)6-12-2-5-17(22)26-18(12)23/h2*2,4-6,11,13-15,20,35H,3,8-9,12,16H2,1H3,(H,30,34);2*4-7,11-13,18,35H,10,14H2,1-3H3,(H,29,34);2*2-5,8,10-12,19,34H,9,13-15H2,1H3,(H,29,33);2*2-5,7-9,14H,6,10H2,1H3,(H,25,30)/t20-;;18-;;19-;;14-;/m1.1.1.1./s1
InChIKeyJUEKQGXBPIORDO-HYWUOXKBSA-N
MW3937.50 g/mol
LogP17.00
Rot. Bonds24

About N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide

N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 167601437) has the molecular formula C192H170Br2F12N40O32 and a molecular weight of 3937.50 g/mol. Its IUPAC name is N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
PubChem CID167601437
Molecular FormulaC192H170Br2F12N40O32
Molecular Weight3937.50 g/mol
Exact Mass3933.11
IUPAC NameN-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(Br)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)COC3)cc21
InChIInChI=1S/2C26H24FN5O4.2C25H23F2N5O4.2C25H22FN5O5.2C20H16BrF2N5O3/c2*1-31-21-13-17(7-10-26(35)8-3-9-26)5-6-22(21)36-16-20(24(31)33)30-25(34)32-15-18(14-29-32)12-19-4-2-11-28-23(19)27;2*1-25(2,35)9-8-15-4-6-20-19(11-15)31(3)23(33)18(14-36-20)29-24(34)32-13-16(12-28-32)10-17-5-7-21(26)30-22(17)27;2*1-30-20-10-16(6-7-25(34)14-35-15-25)4-5-21(20)36-13-19(23(30)32)29-24(33)31-12-17(11-28-31)9-18-3-2-8-27-22(18)26;2*1-27-15-7-13(21)3-4-16(15)31-10-14(19(27)29)25-20(30)28-9-11(8-24-28)6-12-2-5-17(22)26-18(12)23/h2*2,4-6,11,13-15,20,35H,3,8-9,12,16H2,1H3,(H,30,34);2*4-7,11-13,18,35H,10,14H2,1-3H3,(H,29,34);2*2-5,8,10-12,19,34H,9,13-15H2,1H3,(H,29,33);2*2-5,7-9,14H,6,10H2,1H3,(H,25,30)/t20-;;18-;;19-;;14-;/m1.1.1.1./s1
InChIKeyJUEKQGXBPIORDO-HYWUOXKBSA-N
XLogP17.00
TPSA854.64 Ų
H-Bond Donors14
H-Bond Acceptors56
Rotatable Bonds24
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003937.50
LogP ≤ 517.00
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1056

Analyze N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
The IUPAC name of N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (CID 167601437) is N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.
What is the SMILES notation for N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
The canonical SMILES for N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)C(NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(Br)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)nc3F)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)CCC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3F)cn2)COc2ccc(C#CC3(O)COC3)cc21.
What is the InChIKey of N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
The InChIKey is JUEKQGXBPIORDO-HYWUOXKBSA-N. The full InChI is InChI=1S/2C26H24FN5O4.2C25H23F2N5O4.2C25H22FN5O5.2C20H16BrF2N5O3/c2*1-31-21-13-17(7-10-26(35)8-3-9-26)5-6-22(21)36-16-20(24(31)33)30-25(34)32-15-18(14-29-32)12-19-4-2-11-28-23(19)27;2*1-25(2,35)9-8-15-4-6-20-19(11-15)31(3)23(33)18(14-36-20)29-24(34)32-13-16(12-28-32)10-17-5-7-21(26)30-22(17)27;2*1-30-20-10-16(6-7-25(34)14-35-15-25)4-5-21(20)36-13-19(23(30)32)29-24(33)31-12-17(11-28-31)9-18-3-2-8-27-22(18)26;2*1-27-15-7-13(21)3-4-16(15)31-10-14(19(27)29)25-20(30)28-9-11(8-24-28)6-12-2-5-17(22)26-18(12)23/h2*2,4-6,11,13-15,20,35H,3,8-9,12,16H2,1H3,(H,30,34);2*4-7,11-13,18,35H,10,14H2,1-3H3,(H,29,34);2*2-5,8,10-12,19,34H,9,13-15H2,1H3,(H,29,33);2*2-5,7-9,14H,6,10H2,1H3,(H,25,30)/t20-;;18-;;19-;;14-;/m1.1.1.1./s1.
What are the key properties of N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 3937.50 g/mol, XLogP of 17.00, 24 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 167601437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).