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

C25H25ClN2O2 — CID 145475852

IUPAC7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESC=C/C(=C\C=C/C)CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C25H25ClN2O2/c1-4-6-7-17(5-2)8-14-22-25(30)28(3)23-15-11-19(26)16-21(23)24(27-22)18-9-12-20(29)13-10-18/h4-7,9-13,15-16,22,29H,2,8,14H2,1,3H3/b6-4-,17-7+
InChIKeyVLRPKYUEMSGIEX-KFKUOEFMSA-N
MW420.94 g/mol
LogP5.70
Rot. Bonds6

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

7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 145475852) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID145475852
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESC=C/C(=C\C=C/C)CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C25H25ClN2O2/c1-4-6-7-17(5-2)8-14-22-25(30)28(3)23-15-11-19(26)16-21(23)24(27-22)18-9-12-20(29)13-10-18/h4-7,9-13,15-16,22,29H,2,8,14H2,1,3H3/b6-4-,17-7+
InChIKeyVLRPKYUEMSGIEX-KFKUOEFMSA-N
XLogP5.70
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
CID 143199536
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
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
3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid
CID 135497355
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919
7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 68557374
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 145475852) is 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is C=C/C(=C\C=C/C)CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is VLRPKYUEMSGIEX-KFKUOEFMSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-4-6-7-17(5-2)8-14-22-25(30)28(3)23-15-11-19(26)16-21(23)24(27-22)18-9-12-20(29)13-10-18/h4-7,9-13,15-16,22,29H,2,8,14H2,1,3H3/b6-4-,17-7+.
What are the key properties of 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 420.94 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145475852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).