1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea

C30H31ClN4O3 — CID 67767844

About 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea

1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea (PubChem CID 67767844) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea
• PubChem CID: 67767844
• Molecular Formula: C30H31ClN4O3
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea
• SMILES: O=C(NCCc1ccccc1)Nc1ccc(CN2C(=O)[C@H]3CCC[C@H]3N(C(=O)CCl)c3ccccc32)cc1
• InChI: InChI=1S/C30H31ClN4O3/c31-19-28(36)35-25-12-6-9-24(25)29(37)34(26-10-4-5-11-27(26)35)20-22-13-15-23(16-14-22)33-30(38)32-18-17-21-7-2-1-3-8-21/h1-5,7-8,10-11,13-16,24-25H,6,9,12,17-20H2,(H2,32,33,38)/t24-,25+/m0/s1
• InChIKey: ASXJBLIXPVSPNA-LOSJGSFVSA-N
• XLogP: 5.34
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea?

The IUPAC name of 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea (CID 67767844) is 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea.

What is the SMILES notation for 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea?

The canonical SMILES for 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)Nc1ccc(CN2C(=O)[C@H]3CCC[C@H]3N(C(=O)CCl)c3ccccc32)cc1.

What is the InChIKey of 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea?

The InChIKey is ASXJBLIXPVSPNA-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c31-19-28(36)35-25-12-6-9-24(25)29(37)34(26-10-4-5-11-27(26)35)20-22-13-15-23(16-14-22)33-30(38)32-18-17-21-7-2-1-3-8-21/h1-5,7-8,10-11,13-16,24-25H,6,9,12,17-20H2,(H2,32,33,38)/t24-,25+/m0/s1.

What are the key properties of 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea?

1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea has a molecular weight of 531.06 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 67767844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).