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-[(4-methoxyphenyl)methyl]urea

C30H31ClN4O4 — CID 54005651

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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]urea (PubChem CID 54005651) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 54005651
• Molecular Formula: C30H31ClN4O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.20
• 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-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)Nc2ccc(CN3C(=O)[C@H]4CCC[C@H]4N(C(=O)CCl)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C30H31ClN4O4/c1-39-23-15-11-20(12-16-23)18-32-30(38)33-22-13-9-21(10-14-22)19-34-26-6-2-3-7-27(26)35(28(36)17-31)25-8-4-5-24(25)29(34)37/h2-3,6-7,9-16,24-25H,4-5,8,17-19H2,1H3,(H2,32,33,38)/t24-,25+/m0/s1
• InChIKey: KORSXNFXQWXGRU-LOSJGSFVSA-N
• XLogP: 5.30
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]urea (CID 54005651) 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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc(CN3C(=O)[C@H]4CCC[C@H]4N(C(=O)CCl)c4ccccc43)cc2)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-[(4-methoxyphenyl)methyl]urea?

The InChIKey is KORSXNFXQWXGRU-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-39-23-15-11-20(12-16-23)18-32-30(38)33-22-13-9-21(10-14-22)19-34-26-6-2-3-7-27(26)35(28(36)17-31)25-8-4-5-24(25)29(34)37/h2-3,6-7,9-16,24-25H,4-5,8,17-19H2,1H3,(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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]urea has a molecular weight of 547.06 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 54005651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).