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

C24H25ClN2O3 — CID 169181051

IUPAC3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H](C2CCCCC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN2O3/c25-18-11-12-20-19(15-18)22(16-7-3-1-4-8-16)26-23(17-9-5-2-6-10-17)24(30)27(20)14-13-21(28)29/h1,3-4,7-8,11-12,15,17,23H,2,5-6,9-10,13-14H2,(H,28,29)/t23-/m0/s1
InChIKeyLLMRIOICKDXXAO-QHCPKHFHSA-N
MW424.93 g/mol
LogP4.95
Rot. Bonds5

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

3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid (PubChem CID 169181051) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
PubChem CID169181051
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)[C@H](C2CCCCC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN2O3/c25-18-11-12-20-19(15-18)22(16-7-3-1-4-8-16)26-23(17-9-5-2-6-10-17)24(30)27(20)14-13-21(28)29/h1,3-4,7-8,11-12,15,17,23H,2,5-6,9-10,13-14H2,(H,28,29)/t23-/m0/s1
InChIKeyLLMRIOICKDXXAO-QHCPKHFHSA-N
XLogP4.95
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The IUPAC name of 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid (CID 169181051) is 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid is O=C(O)CCN1C(=O)[C@H](C2CCCCC2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The InChIKey is LLMRIOICKDXXAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c25-18-11-12-20-19(15-18)22(16-7-3-1-4-8-16)26-23(17-9-5-2-6-10-17)24(30)27(20)14-13-21(28)29/h1,3-4,7-8,11-12,15,17,23H,2,5-6,9-10,13-14H2,(H,28,29)/t23-/m0/s1.
What are the key properties of 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid?
3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid has a molecular weight of 424.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-7-chloro-3-cyclohexyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid is sourced from PubChem (CID 169181051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).