1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide

C30H32N4O4 — CID 140876455

IUPAC1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3cccc(C(=O)NC4CC4)c3)cc2)c2ccccc2C(OC)(OC)C1C
InChIInChI=1S/C30H32N4O4/c1-19-30(37-3,38-4)26-11-6-5-10-25(26)27(33-34(19)29(36)31-2)21-14-12-20(13-15-21)22-8-7-9-23(18-22)28(35)32-24-16-17-24/h5-15,18-19,24H,16-17H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyLEZAKZYGONBICM-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.49
Rot. Bonds6

About 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide

1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide (PubChem CID 140876455) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide
PubChem CID140876455
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3cccc(C(=O)NC4CC4)c3)cc2)c2ccccc2C(OC)(OC)C1C
InChIInChI=1S/C30H32N4O4/c1-19-30(37-3,38-4)26-11-6-5-10-25(26)27(33-34(19)29(36)31-2)21-14-12-20(13-15-21)22-8-7-9-23(18-22)28(35)32-24-16-17-24/h5-15,18-19,24H,16-17H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyLEZAKZYGONBICM-UHFFFAOYSA-N
XLogP4.49
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
N-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)benzamide
CID 53218141
N-benzyl-3-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 117087146
3-phenyl-N-(1-propanoylpiperidin-4-yl)benzamide
CID 110819130
N-cyclopropyl-3-methoxybenzamide
CID 900156
N-(1-benzylpiperidin-4-yl)-3-(6-methoxy-3-pyridinyl)benzamide
CID 117082777
cis-(1S,3R)-3-[[3-[4-(aminomethyl)phenyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 154868807
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
N-cyclopropyl-5-(4-phenylphenyl)pyridine-3-carboxamide
CID 42845850
methyl 4-[[3-(5-phenylpyrazol-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 47897961
N-cyclopentyl-3-[2-(methylamino)-4-pyridinyl]benzamide
CID 123855665
N-cyclopropyl-3-[6-(2-methoxyphenoxy)pyridazin-3-yl]benzamide
CID 46387034

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide (CID 140876455) is 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3cccc(C(=O)NC4CC4)c3)cc2)c2ccccc2C(OC)(OC)C1C.
What is the InChIKey of 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide?
The InChIKey is LEZAKZYGONBICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-19-30(37-3,38-4)26-11-6-5-10-25(26)27(33-34(19)29(36)31-2)21-14-12-20(13-15-21)22-8-7-9-23(18-22)28(35)32-24-16-17-24/h5-15,18-19,24H,16-17H2,1-4H3,(H,31,36)(H,32,35).
What are the key properties of 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide?
1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(cyclopropylcarbamoyl)phenyl]phenyl]-5,5-dimethoxy-N,4-dimethyl-4H-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 140876455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).