N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C85H90ClN13O8 — CID 158838603

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)C1=Nc2ccc(Cl)cc2C1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1cccc2ccccc12.CC(NC(=O)c1cccc2c1OCCNC2)c1nc2ccccc2[nH]1.Cc1cc2cccnc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1
InChIInChI=1S/C23H24N2O2.C22H24N4O2.C21H22ClN3O2.C19H20N4O2/c1-23(2,20-12-6-8-16-7-3-4-10-18(16)20)25-22(26)19-11-5-9-17-15-24-13-14-27-21(17)19;1-14-12-15-7-5-9-24-18(15)20(25-14)22(2,3)26-21(27)17-8-4-6-16-13-23-10-11-28-19(16)17;1-21(2,18-11-14-10-15(22)6-7-17(14)24-18)25-20(26)16-5-3-4-13-12-23-8-9-27-19(13)16;1-12(18-22-15-7-2-3-8-16(15)23-18)21-19(24)14-6-4-5-13-11-20-9-10-25-17(13)14/h3-12,24H,13-15H2,1-2H3,(H,25,26);4-9,12,23H,10-11,13H2,1-3H3,(H,26,27);3-7,10,23H,8-9,11-12H2,1-2H3,(H,25,26);2-8,12,20H,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyIXYJKULXRZDVNW-UHFFFAOYSA-N
MW1457.19 g/mol
LogP13.27
Rot. Bonds12

About N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 158838603) has the molecular formula C85H90ClN13O8 and a molecular weight of 1457.19 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID158838603
Molecular FormulaC85H90ClN13O8
Molecular Weight1457.19 g/mol
Exact Mass1455.67
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)C1=Nc2ccc(Cl)cc2C1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1cccc2ccccc12.CC(NC(=O)c1cccc2c1OCCNC2)c1nc2ccccc2[nH]1.Cc1cc2cccnc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1
InChIInChI=1S/C23H24N2O2.C22H24N4O2.C21H22ClN3O2.C19H20N4O2/c1-23(2,20-12-6-8-16-7-3-4-10-18(16)20)25-22(26)19-11-5-9-17-15-24-13-14-27-21(17)19;1-14-12-15-7-5-9-24-18(15)20(25-14)22(2,3)26-21(27)17-8-4-6-16-13-23-10-11-28-19(16)17;1-21(2,18-11-14-10-15(22)6-7-17(14)24-18)25-20(26)16-5-3-4-13-12-23-8-9-27-19(13)16;1-12(18-22-15-7-2-3-8-16(15)23-18)21-19(24)14-6-4-5-13-11-20-9-10-25-17(13)14/h3-12,24H,13-15H2,1-2H3,(H,25,26);4-9,12,23H,10-11,13H2,1-3H3,(H,26,27);3-7,10,23H,8-9,11-12H2,1-2H3,(H,25,26);2-8,12,20H,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyIXYJKULXRZDVNW-UHFFFAOYSA-N
XLogP13.27
TPSA268.26 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001457.19
LogP ≤ 513.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide with MolForge

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Related Compounds

ethane;[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-(2-methylphenyl)methanone;[4-[(Z)-1-[methyl(methylamino)amino]prop-1-enyl]phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone;molecular hydrogen
CID 144073977
N-[1-(6-chloro-1H-benzimidazol-2-yl)cyclopropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[3-(6-chloro-1H-benzimidazol-2-yl)oxolan-3-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3,4-dichlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[(1S)-1-naphthalen-1-ylethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
CID 158428988
N-[2-(4-chlorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-fluorophenyl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-imidazo[1,5-a]pyridin-3-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-quinolin-5-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
CID 159412818

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 158838603) is N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is CC(C)(NC(=O)c1cccc2c1OCCNC2)C1=Nc2ccc(Cl)cc2C1.CC(C)(NC(=O)c1cccc2c1OCCNC2)c1cccc2ccccc12.CC(NC(=O)c1cccc2c1OCCNC2)c1nc2ccccc2[nH]1.Cc1cc2cccnc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is IXYJKULXRZDVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2.C22H24N4O2.C21H22ClN3O2.C19H20N4O2/c1-23(2,20-12-6-8-16-7-3-4-10-18(16)20)25-22(26)19-11-5-9-17-15-24-13-14-27-21(17)19;1-14-12-15-7-5-9-24-18(15)20(25-14)22(2,3)26-21(27)17-8-4-6-16-13-23-10-11-28-19(16)17;1-21(2,18-11-14-10-15(22)6-7-17(14)24-18)25-20(26)16-5-3-4-13-12-23-8-9-27-19(13)16;1-12(18-22-15-7-2-3-8-16(15)23-18)21-19(24)14-6-4-5-13-11-20-9-10-25-17(13)14/h3-12,24H,13-15H2,1-2H3,(H,25,26);4-9,12,23H,10-11,13H2,1-3H3,(H,26,27);3-7,10,23H,8-9,11-12H2,1-2H3,(H,25,26);2-8,12,20H,9-11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 1457.19 g/mol, XLogP of 13.27, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(5-chloro-3H-indol-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(6-methyl-1,7-naphthyridin-8-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-(2-naphthalen-1-ylpropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 158838603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).