N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride

C32H29Cl2N3O3 — CID 45261130

IUPACN-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H28ClN3O3.ClH/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36;/h1-15,18,25H,16-17,19-21H2,(H,34,37);1H/t25-;/m0./s1
InChIKeyNTTUAEGHFUAPMK-UQIIZPHYSA-N
MW574.51 g/mol
LogP6.54
Rot. Bonds4

About N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride

N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride (PubChem CID 45261130) has the molecular formula C32H29Cl2N3O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride
PubChem CID45261130
Molecular FormulaC32H29Cl2N3O3
Molecular Weight574.51 g/mol
Exact Mass573.16
IUPAC NameN-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H28ClN3O3.ClH/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36;/h1-15,18,25H,16-17,19-21H2,(H,34,37);1H/t25-;/m0./s1
InChIKeyNTTUAEGHFUAPMK-UQIIZPHYSA-N
XLogP6.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzamide, N-(3-chloro-2-((methyl(2-(4-morpholinyl)-2-oxoethyl)amino)methyl)phenyl)-, monohydrochloride
CID 3015003
N-[3-chloro-4-(9-oxo-6a,11-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
CID 44433367
Rwj-351647
CID 9807249
Benzazepine derivative, 17
CID 44520887
Benzazepine derivative, 15
CID 44520888
N-[3-chloro-4-[(12S)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide
CID 9915472
N-[3-chloro-4-(2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene-10-carbonyl)phenyl]-2-phenylbenzamide
CID 10231366
(4-Aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone
CID 10365062
2-Chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide
CID 10601045
N-[3-chloro-4-[(12R)-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-10-carbonyl]phenyl]-2-phenylbenzamide
CID 11757222
N-[3-chloro-4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20825285
N-[4-[(12S)-6-chloro-2,10-diazatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 44335241

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride?
The IUPAC name of N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride (CID 45261130) is N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride is Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride?
The InChIKey is NTTUAEGHFUAPMK-UQIIZPHYSA-N. The full InChI is InChI=1S/C32H28ClN3O3.ClH/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36;/h1-15,18,25H,16-17,19-21H2,(H,34,37);1H/t25-;/m0./s1.
What are the key properties of N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride?
N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride has a molecular weight of 574.51 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride is sourced from PubChem (CID 45261130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).