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

C82H82Cl4N12O9 — CID 158428988

IUPACN-[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
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(Cl)c(Cl)c1.C[C@H](NC(=O)c1cccc2c1OCCNC2)c1cccc2ccccc12.O=C(NC1(c2nc3ccc(Cl)cc3[nH]2)CC1)c1cccc2c1OCCNC2.O=C(NC1(c2nc3ccc(Cl)cc3[nH]2)CCOC1)c1cccc2c1OCCNC2
InChIInChI=1S/C22H22N2O2.C21H21ClN4O3.C20H19ClN4O2.C19H20Cl2N2O2/c1-15(18-10-4-7-16-6-2-3-9-19(16)18)24-22(25)20-11-5-8-17-14-23-12-13-26-21(17)20;22-14-4-5-16-17(10-14)25-20(24-16)21(6-8-28-12-21)26-19(27)15-3-1-2-13-11-23-7-9-29-18(13)15;21-13-4-5-15-16(10-13)24-19(23-15)20(6-7-20)25-18(26)14-3-1-2-12-11-22-8-9-27-17(12)14;1-19(2,13-6-7-15(20)16(21)10-13)23-18(24)14-5-3-4-12-11-22-8-9-25-17(12)14/h2-11,15,23H,12-14H2,1H3,(H,24,25);1-5,10,23H,6-9,11-12H2,(H,24,25)(H,26,27);1-5,10,22H,6-9,11H2,(H,23,24)(H,25,26);3-7,10,22H,8-9,11H2,1-2H3,(H,23,24)/t15-;;;/m0.../s1
InChIKeyHBKNMDAGZAFJFW-CFZZCFLMSA-N
MW1521.44 g/mol
LogP13.81
Rot. Bonds12

About 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

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 (PubChem CID 158428988) has the molecular formula C82H82Cl4N12O9 and a molecular weight of 1521.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158428988
Molecular FormulaC82H82Cl4N12O9
Molecular Weight1521.44 g/mol
Exact Mass1518.51
IUPAC NameN-[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
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(Cl)c(Cl)c1.C[C@H](NC(=O)c1cccc2c1OCCNC2)c1cccc2ccccc12.O=C(NC1(c2nc3ccc(Cl)cc3[nH]2)CC1)c1cccc2c1OCCNC2.O=C(NC1(c2nc3ccc(Cl)cc3[nH]2)CCOC1)c1cccc2c1OCCNC2
InChIInChI=1S/C22H22N2O2.C21H21ClN4O3.C20H19ClN4O2.C19H20Cl2N2O2/c1-15(18-10-4-7-16-6-2-3-9-19(16)18)24-22(25)20-11-5-8-17-14-23-12-13-26-21(17)20;22-14-4-5-16-17(10-14)25-20(24-16)21(6-8-28-12-21)26-19(27)15-3-1-2-13-11-23-7-9-29-18(13)15;21-13-4-5-15-16(10-13)24-19(23-15)20(6-7-20)25-18(26)14-3-1-2-12-11-22-8-9-27-17(12)14;1-19(2,13-6-7-15(20)16(21)10-13)23-18(24)14-5-3-4-12-11-22-8-9-25-17(12)14/h2-11,15,23H,12-14H2,1H3,(H,24,25);1-5,10,23H,6-9,11-12H2,(H,24,25)(H,26,27);1-5,10,22H,6-9,11H2,(H,23,24)(H,25,26);3-7,10,22H,8-9,11H2,1-2H3,(H,23,24)/t15-;;;/m0.../s1
InChIKeyHBKNMDAGZAFJFW-CFZZCFLMSA-N
XLogP13.81
TPSA268.03 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.44
LogP ≤ 513.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(NC(=O)c1cccc2c1OCCNC2)c1ccc(Cl)c(Cl)c1.C[C@H](NC(=O)c1cccc2c1OCCNC2)c1cccc2ccccc12.O=C(NC1(c2nc3ccc(Cl)cc3[nH]2)CC1)c1cccc2c1OCCNC2.O=C(NC1(c2nc3ccc(Cl)cc3[nH]2)CCOC1)c1cccc2c1OCCNC2.
What is the InChIKey of 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?
The InChIKey is HBKNMDAGZAFJFW-CFZZCFLMSA-N. The full InChI is InChI=1S/C22H22N2O2.C21H21ClN4O3.C20H19ClN4O2.C19H20Cl2N2O2/c1-15(18-10-4-7-16-6-2-3-9-19(16)18)24-22(25)20-11-5-8-17-14-23-12-13-26-21(17)20;22-14-4-5-16-17(10-14)25-20(24-16)21(6-8-28-12-21)26-19(27)15-3-1-2-13-11-23-7-9-29-18(13)15;21-13-4-5-15-16(10-13)24-19(23-15)20(6-7-20)25-18(26)14-3-1-2-12-11-22-8-9-27-17(12)14;1-19(2,13-6-7-15(20)16(21)10-13)23-18(24)14-5-3-4-12-11-22-8-9-25-17(12)14/h2-11,15,23H,12-14H2,1H3,(H,24,25);1-5,10,23H,6-9,11-12H2,(H,24,25)(H,26,27);1-5,10,22H,6-9,11H2,(H,23,24)(H,25,26);3-7,10,22H,8-9,11H2,1-2H3,(H,23,24)/t15-;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 1521.44 g/mol, XLogP of 13.81, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158428988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).