ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate

C23H25ClN2O3 — CID 169180921

IUPACethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@H](C(C)C)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H25ClN2O3/c1-4-29-20(27)12-13-26-19-11-10-17(24)14-18(19)22(16-8-6-5-7-9-16)25-21(15(2)3)23(26)28/h5-11,14-15,21H,4,12-13H2,1-3H3/t21-/m0/s1
InChIKeyGRJYGRWIUOXQOS-NRFANRHFSA-N
MW412.92 g/mol
LogP4.50
Rot. Bonds6

About ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate

ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate (PubChem CID 169180921) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
PubChem CID169180921
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Nameethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@H](C(C)C)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H25ClN2O3/c1-4-29-20(27)12-13-26-19-11-10-17(24)14-18(19)22(16-8-6-5-7-9-16)25-21(15(2)3)23(26)28/h5-11,14-15,21H,4,12-13H2,1-3H3/t21-/m0/s1
InChIKeyGRJYGRWIUOXQOS-NRFANRHFSA-N
XLogP4.50
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180853
N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide
CID 169181090
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
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
CID 59713882
3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3458256
3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide
CID 169181132
ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 169180858
2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide
CID 3546223
2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 92660854
7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101062094
2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 20854335

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate (CID 169180921) is ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate is CCOC(=O)CCN1C(=O)[C@H](C(C)C)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate?
The InChIKey is GRJYGRWIUOXQOS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-4-29-20(27)12-13-26-19-11-10-17(24)14-18(19)22(16-8-6-5-7-9-16)25-21(15(2)3)23(26)28/h5-11,14-15,21H,4,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate?
ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate has a molecular weight of 412.92 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate is sourced from PubChem (CID 169180921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).