N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide

C29H23ClN2O3 — CID 67624740

IUPACN-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cc(Cl)ccc4Oc4ccccc43)cc2)c1C
InChIInChI=1S/C29H23ClN2O3/c1-18-6-5-7-24(19(18)2)28(33)31-23-13-10-20(11-14-23)29(34)32-17-21-16-22(30)12-15-26(21)35-27-9-4-3-8-25(27)32/h3-16H,17H2,1-2H3,(H,31,33)
InChIKeyASUQAIHEQCCSLW-UHFFFAOYSA-N
MW482.97 g/mol
LogP7.16
Rot. Bonds3

About N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide

N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide (PubChem CID 67624740) has the molecular formula C29H23ClN2O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
PubChem CID67624740
Molecular FormulaC29H23ClN2O3
Molecular Weight482.97 g/mol
Exact Mass482.14
IUPAC NameN-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cc(Cl)ccc4Oc4ccccc43)cc2)c1C
InChIInChI=1S/C29H23ClN2O3/c1-18-6-5-7-24(19(18)2)28(33)31-23-13-10-20(11-14-23)29(34)32-17-21-16-22(30)12-15-26(21)35-27-9-4-3-8-25(27)32/h3-16H,17H2,1-2H3,(H,31,33)
InChIKeyASUQAIHEQCCSLW-UHFFFAOYSA-N
XLogP7.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55798550
N-[4-(2-chloro-6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]-2,4-dimethylbenzamide
CID 67624769
2,4-dichloro-N-[4-(6H-phenanthridine-5-carbonyl)phenyl]benzamide
CID 70059373
N-[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 10620180
2,3-dichloro-N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]benzamide
CID 67625330
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
CID 86751686
N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide
CID 22099721
N-[4-[6-chloro-4-(methylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2-methylbenzamide
CID 57135530
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 67671274
2-chloro-4-(6H-phenanthridine-5-carbonyl)-N-phenylbenzamide
CID 70059578

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide (CID 67624740) is N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cc(Cl)ccc4Oc4ccccc43)cc2)c1C.
What is the InChIKey of N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
The InChIKey is ASUQAIHEQCCSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O3/c1-18-6-5-7-24(19(18)2)28(33)31-23-13-10-20(11-14-23)29(34)32-17-21-16-22(30)12-15-26(21)35-27-9-4-3-8-25(27)32/h3-16H,17H2,1-2H3,(H,31,33).
What are the key properties of N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide has a molecular weight of 482.97 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 67624740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).