7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane

C25H24ClF3N2O2 — CID 145475807

About 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane

7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane (PubChem CID 145475807) has the molecular formula C25H24ClF3N2O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane
• PubChem CID: 145475807
• Molecular Formula: C25H24ClF3N2O2
• Molecular Weight: 476.93 g/mol
• Exact Mass: 476.15
• IUPAC Name: 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane
• SMILES: C=C/C=C(\C=C)CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O.CC(F)(F)F
• InChI: InChI=1S/C23H21ClN2O2.C2H3F3/c1-4-6-15(5-2)13-20-23(28)26(3)21-12-9-17(24)14-19(21)22(25-20)16-7-10-18(27)11-8-16;1-2(3,4)5/h4-12,14,20,27H,1-2,13H2,3H3;1H3/b15-6+
• InChIKey: HGJVEDYYBAUFNP-AWXXIEIHSA-N
• XLogP: 6.49
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.93
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
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 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane?

The IUPAC name of 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane (CID 145475807) is 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane.

What is the SMILES notation for 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane?

The canonical SMILES for 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane is C=C/C=C(\C=C)CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O.CC(F)(F)F.

What is the InChIKey of 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane?

The InChIKey is HGJVEDYYBAUFNP-AWXXIEIHSA-N. The full InChI is InChI=1S/C23H21ClN2O2.C2H3F3/c1-4-6-15(5-2)13-20-23(28)26(3)21-12-9-17(24)14-19(21)22(25-20)16-7-10-18(27)11-8-16;1-2(3,4)5/h4-12,14,20,27H,1-2,13H2,3H3;1H3/b15-6+;.

What are the key properties of 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane?

7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane has a molecular weight of 476.93 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[(2Z)-2-ethenylpenta-2,4-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one;1,1,1-trifluoroethane is sourced from PubChem (CID 145475807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).