1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane

C31H39ClN4O2 — CID 145475845

About 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane

1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane (PubChem CID 145475845) has the molecular formula C31H39ClN4O2 and a molecular weight of 535.13 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane
• PubChem CID: 145475845
• Molecular Formula: C31H39ClN4O2
• Molecular Weight: 535.13 g/mol
• Exact Mass: 534.28
• IUPAC Name: 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane
• SMILES: C=C/C(=C\C=C/C)CCC1N=C(c2ccc(NC(=O)NC(C)(C)C)cc2)c2cc(Cl)ccc2NC1=O.CC
• InChI: InChI=1S/C29H33ClN4O2.C2H6/c1-6-8-9-19(7-2)10-16-25-27(35)33-24-17-13-21(30)18-23(24)26(32-25)20-11-14-22(15-12-20)31-28(36)34-29(3,4)5;1-2/h6-9,11-15,17-18,25H,2,10,16H2,1,3-5H3,(H,33,35)(H2,31,34,36);1-2H3/b8-6-,19-9+
• InChIKey: QQUWQIFFDWHPHG-SDRGSBSKSA-N
• XLogP: 7.91
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.13
LogP ≤ 5	7.91
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-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

The IUPAC name of 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane (CID 145475845) is 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane.

What is the SMILES notation for 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

The canonical SMILES for 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane is C=C/C(=C\C=C/C)CCC1N=C(c2ccc(NC(=O)NC(C)(C)C)cc2)c2cc(Cl)ccc2NC1=O.CC.

What is the InChIKey of 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

The InChIKey is QQUWQIFFDWHPHG-SDRGSBSKSA-N. The full InChI is InChI=1S/C29H33ClN4O2.C2H6/c1-6-8-9-19(7-2)10-16-25-27(35)33-24-17-13-21(30)18-23(24)26(32-25)20-11-14-22(15-12-20)31-28(36)34-29(3,4)5;1-2/h6-9,11-15,17-18,25H,2,10,16H2,1,3-5H3,(H,33,35)(H2,31,34,36);1-2H3/b8-6-,19-9+;.

What are the key properties of 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane has a molecular weight of 535.13 g/mol, XLogP of 7.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[4-[7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane is sourced from PubChem (CID 145475845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).