4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid

C19H15ClN2O5 — CID 90674977

IUPAC4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N[14C]1=O
InChIInChI=1S/C19H15ClN2O5/c20-12-6-7-14-13(10-12)17(11-4-2-1-3-5-11)22-19(18(26)21-14)27-16(25)9-8-15(23)24/h1-7,10,19H,8-9H2,(H,21,26)(H,23,24)/i18+2
InChIKeyUCUOKZUJHTYPJT-GTFORLLLSA-N
MW388.78 g/mol
LogP2.86
Rot. Bonds5

About 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid

4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid (PubChem CID 90674977) has the molecular formula C19H15ClN2O5 and a molecular weight of 388.78 g/mol. Its IUPAC name is 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid
PubChem CID90674977
Molecular FormulaC19H15ClN2O5
Molecular Weight388.78 g/mol
Exact Mass388.07
IUPAC Name4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N[14C]1=O
InChIInChI=1S/C19H15ClN2O5/c20-12-6-7-14-13(10-12)17(11-4-2-1-3-5-11)22-19(18(26)21-14)27-16(25)9-8-15(23)24/h1-7,10,19H,8-9H2,(H,21,26)(H,23,24)/i18+2
InChIKeyUCUOKZUJHTYPJT-GTFORLLLSA-N
XLogP2.86
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid (CID 90674977) is 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N[14C]1=O.
What is the InChIKey of 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
The InChIKey is UCUOKZUJHTYPJT-GTFORLLLSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c20-12-6-7-14-13(10-12)17(11-4-2-1-3-5-11)22-19(18(26)21-14)27-16(25)9-8-15(23)24/h1-7,10,19H,8-9H2,(H,21,26)(H,23,24)/i18+2.
What are the key properties of 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid has a molecular weight of 388.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 90674977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).