1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea

C32H30ClN5O2 — CID 24878084

About 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 24878084) has the molecular formula C32H30ClN5O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea
• PubChem CID: 24878084
• Molecular Formula: C32H30ClN5O2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea
• SMILES: CCc1ccc(CC2N=C(c3ccc(NC(=O)Nc4cccnc4)cc3)c3cc(Cl)ccc3NC2=O)cc1CC
• InChI: InChI=1S/C32H30ClN5O2/c1-3-21-8-7-20(16-22(21)4-2)17-29-31(39)38-28-14-11-24(33)18-27(28)30(37-29)23-9-12-25(13-10-23)35-32(40)36-26-6-5-15-34-19-26/h5-16,18-19,29H,3-4,17H2,1-2H3,(H,38,39)(H2,35,36,40)
• InChIKey: APPWXSGHFRCREE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 95.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea (CID 24878084) is 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea is CCc1ccc(CC2N=C(c3ccc(NC(=O)Nc4cccnc4)cc3)c3cc(Cl)ccc3NC2=O)cc1CC.

What is the InChIKey of 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea?

The InChIKey is APPWXSGHFRCREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O2/c1-3-21-8-7-20(16-22(21)4-2)17-29-31(39)38-28-14-11-24(33)18-27(28)30(37-29)23-9-12-25(13-10-23)35-32(40)36-26-6-5-15-34-19-26/h5-16,18-19,29H,3-4,17H2,1-2H3,(H,38,39)(H2,35,36,40).

What are the key properties of 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea?

1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 552.08 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 24878084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).