1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea

C27H29ClN4O2 — CID 145475883

About 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea

1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea (PubChem CID 145475883) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 145475883
• Molecular Formula: C27H29ClN4O2
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.20
• IUPAC Name: 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea
• SMILES: C=C/C=C(\C=C)CCC1N=C(c2ccc(NC(=O)NC(C)C)cc2)c2cc(Cl)ccc2NC1=O
• InChI: InChI=1S/C27H29ClN4O2/c1-5-7-18(6-2)8-14-24-26(33)32-23-15-11-20(28)16-22(23)25(31-24)19-9-12-21(13-10-19)30-27(34)29-17(3)4/h5-7,9-13,15-17,24H,1-2,8,14H2,3-4H3,(H,32,33)(H2,29,30,34)/b18-7+
• InChIKey: LJHVWNNFVOBMGZ-CNHKJKLMSA-N
• XLogP: 6.11
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea (CID 145475883) is 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea is C=C/C=C(\C=C)CCC1N=C(c2ccc(NC(=O)NC(C)C)cc2)c2cc(Cl)ccc2NC1=O.

What is the InChIKey of 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is LJHVWNNFVOBMGZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-5-7-18(6-2)8-14-24-26(33)32-23-15-11-20(28)16-22(23)25(31-24)19-9-12-21(13-10-19)30-27(34)29-17(3)4/h5-7,9-13,15-17,24H,1-2,8,14H2,3-4H3,(H,32,33)(H2,29,30,34)/b18-7+.

What are the key properties of 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea?

1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 477.01 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-chloro-3-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 145475883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).