3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid

C25H21ClN2O4 — CID 135497355

IUPAC3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid
SMILESO=C(O)CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H21ClN2O4/c26-18-8-12-22-20(14-18)24(17-6-9-19(29)10-7-17)27-21(11-13-23(30)31)25(32)28(22)15-16-4-2-1-3-5-16/h1-10,12,14,21,29H,11,13,15H2,(H,30,31)
InChIKeyJLDHDQCCQYLYEK-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.66
Rot. Bonds6

About 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid

3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid (PubChem CID 135497355) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid
PubChem CID135497355
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid
SMILESO=C(O)CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H21ClN2O4/c26-18-8-12-22-20(14-18)24(17-6-9-19(29)10-7-17)27-21(11-13-23(30)31)25(32)28(22)15-16-4-2-1-3-5-16/h1-10,12,14,21,29H,11,13,15H2,(H,30,31)
InChIKeyJLDHDQCCQYLYEK-UHFFFAOYSA-N
XLogP4.66
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid with MolForge

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Related Compounds

7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 135986008
7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 136785776
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156
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-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
CID 143199536
7-chloro-3-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 145475852
3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181051
3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3458256
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 169181208

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid?
The IUPAC name of 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid (CID 135497355) is 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid is O=C(O)CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid?
The InChIKey is JLDHDQCCQYLYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-18-8-12-22-20(14-18)24(17-6-9-19(29)10-7-17)27-21(11-13-23(30)31)25(32)28(22)15-16-4-2-1-3-5-16/h1-10,12,14,21,29H,11,13,15H2,(H,30,31).
What are the key properties of 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid?
3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid has a molecular weight of 448.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid is sourced from PubChem (CID 135497355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).