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

C19H15ClN2NaO5+ — CID 3083820

IUPACsodium 4-[(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)ccc2NC1=O.[Na+]
InChIInChI=1S/C19H15ClN2O5.Na/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);/q;+1
InChIKeyHLXIPDOKNUEODM-UHFFFAOYSA-N
MW409.78 g/mol
LogP-0.13
Rot. Bonds5

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

sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid (PubChem CID 3083820) has the molecular formula C19H15ClN2NaO5+ and a molecular weight of 409.78 g/mol. Its IUPAC name is sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Namesodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid
PubChem CID3083820
Molecular FormulaC19H15ClN2NaO5+
Molecular Weight409.78 g/mol
Exact Mass409.06
IUPAC Namesodium 4-[(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)ccc2NC1=O.[Na+]
InChIInChI=1S/C19H15ClN2O5.Na/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);/q;+1
InChIKeyHLXIPDOKNUEODM-UHFFFAOYSA-N
XLogP-0.13
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid (CID 3083820) is sodium 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 sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for sodium 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)ccc2NC1=O.[Na+].
What is the InChIKey of sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
The InChIKey is HLXIPDOKNUEODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5.Na/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);/q;+1.
What are the key properties of sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid?
sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid has a molecular weight of 409.78 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 3083820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).