[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate

C22H17ClN4O2 — CID 12785863

IUPAC[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C22H17ClN4O2/c23-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)24-14-20(26-19)27-29-22(28)25-17-9-5-2-6-10-17/h1-13H,14H2,(H,25,28)(H,26,27)
InChIKeyFALWSFCLOMLUCL-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.97
Rot. Bonds2

About [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate

[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate (PubChem CID 12785863) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate.

Molecular Properties

Compound Name[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate
PubChem CID12785863
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C22H17ClN4O2/c23-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)24-14-20(26-19)27-29-22(28)25-17-9-5-2-6-10-17/h1-13H,14H2,(H,25,28)(H,26,27)
InChIKeyFALWSFCLOMLUCL-UHFFFAOYSA-N
XLogP4.97
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-(hydroxyamino)-5-phenyl-
CID 3046350
7-Chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 171354898
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
CID 135417435
7-chloro-N,5-bis(4-chlorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 10938590
7-Chloro-2-(2-trifluoromethylphenylcarbamoyloxyamino)-5-phenyl-3H-1,4-benzodiazepine
CID 12785866
[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
CID 12785867
7-Chloro-5-(2-fluorophenyl)-2-phenylcarbamoyloxyamino-3H-1,4-benzodiazepine
CID 12785880
7-chloro-5-(2-fluorophenyl)-N-hydroxy-N'-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carboximidamide
CID 13046977
[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-(3-bromophenyl)carbamate
CID 20494315
[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-[3-(trifluoromethyl)phenyl]carbamate
CID 20494323
[[7-cyano-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-(3-chlorophenyl)carbamate
CID 20494336
[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-(3-chloro-4-methylphenyl)carbamate
CID 20494337

Frequently Asked Questions

What is the IUPAC name of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate?
The IUPAC name of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate (CID 12785863) is [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate.
What is the SMILES notation for [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate?
The canonical SMILES for [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate is O=C(Nc1ccccc1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1.
What is the InChIKey of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate?
The InChIKey is FALWSFCLOMLUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)24-14-20(26-19)27-29-22(28)25-17-9-5-2-6-10-17/h1-13H,14H2,(H,25,28)(H,26,27).
What are the key properties of [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate?
[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate has a molecular weight of 404.86 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate is sourced from PubChem (CID 12785863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).