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

C19H17ClN2O3 — CID 161129268

IUPAC3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESCc1ccccc1C1=NCC(=O)N(CCC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN2O3/c1-12-4-2-3-5-14(12)19-15-10-13(20)6-7-16(15)22(9-8-18(24)25)17(23)11-21-19/h2-7,10H,8-9,11H2,1H3,(H,24,25)
InChIKeySUCXWSQGZWXVIY-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.31
Rot. Bonds4

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

3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid (PubChem CID 161129268) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
PubChem CID161129268
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESCc1ccccc1C1=NCC(=O)N(CCC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN2O3/c1-12-4-2-3-5-14(12)19-15-10-13(20)6-7-16(15)22(9-8-18(24)25)17(23)11-21-19/h2-7,10H,8-9,11H2,1H3,(H,24,25)
InChIKeySUCXWSQGZWXVIY-UHFFFAOYSA-N
XLogP3.31
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
CID 146250156
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The IUPAC name of 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid (CID 161129268) is 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid.
What is the SMILES notation for 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The canonical SMILES for 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid is Cc1ccccc1C1=NCC(=O)N(CCC(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The InChIKey is SUCXWSQGZWXVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12-4-2-3-5-14(12)19-15-10-13(20)6-7-16(15)22(9-8-18(24)25)17(23)11-21-19/h2-7,10H,8-9,11H2,1H3,(H,24,25).
What are the key properties of 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid has a molecular weight of 356.81 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid is sourced from PubChem (CID 161129268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).