8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C97H85F4N17O9 — CID 159250096

IUPAC8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1.COc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(F)c4)c3[nH]2)nc1.O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3nc(-c4cccnc4)[nH]c23)c1CO
InChIInChI=1S/C36H36FN7O3.C31H25F2N5O3.C30H24FN5O3/c1-42-11-13-43(14-12-42)20-22-5-8-29(39-19-22)34-40-33-26(9-10-38-35(33)41-34)25-3-2-4-30(27(25)21-45)44-15-16-47-31-18-24(23-6-7-23)17-28(37)32(31)36(44)46;1-40-21-6-7-25(35-15-21)29-36-28-22(8-9-34-30(28)37-29)18-4-5-19(23(32)12-18)16-38-10-11-41-26-14-20(17-2-3-17)13-24(33)27(26)31(38)39;31-23-13-19(17-6-7-17)14-25-26(23)30(38)36(11-12-39-25)24-5-1-4-20(22(24)16-37)21-8-10-33-29-27(21)34-28(35-29)18-3-2-9-32-15-18/h2-5,8-10,17-19,23,45H,6-7,11-16,20-21H2,1H3,(H,38,40,41);4-9,12-15,17H,2-3,10-11,16H2,1H3,(H,34,36,37);1-5,8-10,13-15,17,37H,6-7,11-12,16H2,(H,33,34,35)
InChIKeyKVELHWVXPVQTHQ-UHFFFAOYSA-N
MW1708.85 g/mol
LogP16.10
Rot. Bonds18

About 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 159250096) has the molecular formula C97H85F4N17O9 and a molecular weight of 1708.85 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID159250096
Molecular FormulaC97H85F4N17O9
Molecular Weight1708.85 g/mol
Exact Mass1707.67
IUPAC Name8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1.COc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(F)c4)c3[nH]2)nc1.O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3nc(-c4cccnc4)[nH]c23)c1CO
InChIInChI=1S/C36H36FN7O3.C31H25F2N5O3.C30H24FN5O3/c1-42-11-13-43(14-12-42)20-22-5-8-29(39-19-22)34-40-33-26(9-10-38-35(33)41-34)25-3-2-4-30(27(25)21-45)44-15-16-47-31-18-24(23-6-7-23)17-28(37)32(31)36(44)46;1-40-21-6-7-25(35-15-21)29-36-28-22(8-9-34-30(28)37-29)18-4-5-19(23(32)12-18)16-38-10-11-41-26-14-20(17-2-3-17)13-24(33)27(26)31(38)39;31-23-13-19(17-6-7-17)14-25-26(23)30(38)36(11-12-39-25)24-5-1-4-20(22(24)16-37)21-8-10-33-29-27(21)34-28(35-29)18-3-2-9-32-15-18/h2-5,8-10,17-19,23,45H,6-7,11-16,20-21H2,1H3,(H,38,40,41);4-9,12-15,17H,2-3,10-11,16H2,1H3,(H,34,36,37);1-5,8-10,13-15,17,37H,6-7,11-12,16H2,(H,33,34,35)
InChIKeyKVELHWVXPVQTHQ-UHFFFAOYSA-N
XLogP16.10
TPSA308.17 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001708.85
LogP ≤ 516.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71760912
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008863
8-cyclopropyl-4-[3-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926195
8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926172
8-cyclopropyl-4-[3-[2-[5-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 117926674
8-cyclopropyl-4-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72189014
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72189016
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72189017
8-cyclopropyl-4-[3-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72189320
8-cyclopropyl-4-[3-[2-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72189321
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008619
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008698

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 159250096) is 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCN(Cc2ccc(-c3nc4nccc(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)c4[nH]3)nc2)CC1.COc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(F)c4)c3[nH]2)nc1.O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3nc(-c4cccnc4)[nH]c23)c1CO.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is KVELHWVXPVQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O3.C31H25F2N5O3.C30H24FN5O3/c1-42-11-13-43(14-12-42)20-22-5-8-29(39-19-22)34-40-33-26(9-10-38-35(33)41-34)25-3-2-4-30(27(25)21-45)44-15-16-47-31-18-24(23-6-7-23)17-28(37)32(31)36(44)46;1-40-21-6-7-25(35-15-21)29-36-28-22(8-9-34-30(28)37-29)18-4-5-19(23(32)12-18)16-38-10-11-41-26-14-20(17-2-3-17)13-24(33)27(26)31(38)39;31-23-13-19(17-6-7-17)14-25-26(23)30(38)36(11-12-39-25)24-5-1-4-20(22(24)16-37)21-8-10-33-29-27(21)34-28(35-29)18-3-2-9-32-15-18/h2-5,8-10,17-19,23,45H,6-7,11-16,20-21H2,1H3,(H,38,40,41);4-9,12-15,17H,2-3,10-11,16H2,1H3,(H,34,36,37);1-5,8-10,13-15,17,37H,6-7,11-12,16H2,(H,33,34,35).
What are the key properties of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 1708.85 g/mol, XLogP of 16.10, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-(2-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 159250096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).