N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one

C81H83F3N14O11 — CID 157154313

IUPACN-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1noc2c(F)cccc12.CC(C)(NC(=O)c1ccnc2c1OCCNC2)c1noc2c(F)cccc12.CC(C)(NC(=O)c1nccc2c1OCCNC2)c1noc2c(F)cccc12.Cc1cc2ccccc2c(C(C)(C)CC(=O)c2cncc3c2OCCNC3)n1
InChIInChI=1S/C23H25N3O2.C20H20FN3O3.2C19H19FN4O3/c1-15-10-16-6-4-5-7-18(16)22(26-15)23(2,3)11-20(27)19-14-25-13-17-12-24-8-9-28-21(17)19;1-20(2,18-13-6-4-8-15(21)17(13)27-24-18)23-19(25)14-7-3-5-12-11-22-9-10-26-16(12)14;1-19(2,17-12-4-3-5-13(20)16(12)27-24-17)23-18(25)14-15-11(6-7-22-14)10-21-8-9-26-15;1-19(2,17-11-4-3-5-13(20)15(11)27-24-17)23-18(25)12-6-7-22-14-10-21-8-9-26-16(12)14/h4-7,10,13-14,24H,8-9,11-12H2,1-3H3;3-8,22H,9-11H2,1-2H3,(H,23,25);2*3-7,21H,8-10H2,1-2H3,(H,23,25)
InChIKeyALPZXJYMBANDJT-UHFFFAOYSA-N
MW1485.64 g/mol
LogP12.10
Rot. Bonds13

About N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one

N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one (PubChem CID 157154313) has the molecular formula C81H83F3N14O11 and a molecular weight of 1485.64 g/mol. Its IUPAC name is N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one.

Molecular Properties

Compound NameN-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one
PubChem CID157154313
Molecular FormulaC81H83F3N14O11
Molecular Weight1485.64 g/mol
Exact Mass1484.63
IUPAC NameN-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1noc2c(F)cccc12.CC(C)(NC(=O)c1ccnc2c1OCCNC2)c1noc2c(F)cccc12.CC(C)(NC(=O)c1nccc2c1OCCNC2)c1noc2c(F)cccc12.Cc1cc2ccccc2c(C(C)(C)CC(=O)c2cncc3c2OCCNC3)n1
InChIInChI=1S/C23H25N3O2.C20H20FN3O3.2C19H19FN4O3/c1-15-10-16-6-4-5-7-18(16)22(26-15)23(2,3)11-20(27)19-14-25-13-17-12-24-8-9-28-21(17)19;1-20(2,18-13-6-4-8-15(21)17(13)27-24-18)23-19(25)14-7-3-5-12-11-22-9-10-26-16(12)14;1-19(2,17-12-4-3-5-13(20)16(12)27-24-17)23-18(25)14-15-11(6-7-22-14)10-21-8-9-26-15;1-19(2,17-11-4-3-5-13(20)15(11)27-24-17)23-18(25)12-6-7-22-14-10-21-8-9-26-16(12)14/h4-7,10,13-14,24H,8-9,11-12H2,1-3H3;3-8,22H,9-11H2,1-2H3,(H,23,25);2*3-7,21H,8-10H2,1-2H3,(H,23,25)
InChIKeyALPZXJYMBANDJT-UHFFFAOYSA-N
XLogP12.10
TPSA319.06 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001485.64
LogP ≤ 512.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one?
The IUPAC name of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one (CID 157154313) is N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one.
What is the SMILES notation for N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one?
The canonical SMILES for N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one is CC(C)(NC(=O)c1cccc2c1OCCNC2)c1noc2c(F)cccc12.CC(C)(NC(=O)c1ccnc2c1OCCNC2)c1noc2c(F)cccc12.CC(C)(NC(=O)c1nccc2c1OCCNC2)c1noc2c(F)cccc12.Cc1cc2ccccc2c(C(C)(C)CC(=O)c2cncc3c2OCCNC3)n1.
What is the InChIKey of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one?
The InChIKey is ALPZXJYMBANDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C20H20FN3O3.2C19H19FN4O3/c1-15-10-16-6-4-5-7-18(16)22(26-15)23(2,3)11-20(27)19-14-25-13-17-12-24-8-9-28-21(17)19;1-20(2,18-13-6-4-8-15(21)17(13)27-24-18)23-19(25)14-7-3-5-12-11-22-9-10-26-16(12)14;1-19(2,17-12-4-3-5-13(20)16(12)27-24-17)23-18(25)14-15-11(6-7-22-14)10-21-8-9-26-15;1-19(2,17-11-4-3-5-13(20)15(11)27-24-17)23-18(25)12-6-7-22-14-10-21-8-9-26-16(12)14/h4-7,10,13-14,24H,8-9,11-12H2,1-3H3;3-8,22H,9-11H2,1-2H3,(H,23,25);2*3-7,21H,8-10H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one?
N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one has a molecular weight of 1485.64 g/mol, XLogP of 12.10, 13 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine-9-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepin-9-yl)butan-1-one is sourced from PubChem (CID 157154313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).