1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C28H29N5O5 — CID 145066600

About 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066600) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• PubChem CID: 145066600
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• SMILES: CNC(=O)N1N=C(c2ccc(C(=O)Nc3ccccc3C(N)=O)cc2)c2cc(OC)c(OC)cc2CC1C
• InChI: InChI=1S/C28H29N5O5/c1-16-13-19-14-23(37-3)24(38-4)15-21(19)25(32-33(16)28(36)30-2)17-9-11-18(12-10-17)27(35)31-22-8-6-5-7-20(22)26(29)34/h5-12,14-16H,13H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)
• InChIKey: XLMPNWWHVSZMJQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 135.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The IUPAC name of 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066600) is 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

What is the SMILES notation for 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The canonical SMILES for 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)Nc3ccccc3C(N)=O)cc2)c2cc(OC)c(OC)cc2CC1C.

What is the InChIKey of 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The InChIKey is XLMPNWWHVSZMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-16-13-19-14-23(37-3)24(38-4)15-21(19)25(32-33(16)28(36)30-2)17-9-11-18(12-10-17)27(35)31-22-8-6-5-7-20(22)26(29)34/h5-12,14-16H,13H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35).

What are the key properties of 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-carbamoylphenyl)carbamoyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).