2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid

C22H21N3O3 — CID 169180946

IUPAC2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid
SMILESCCC(C)C1N=C(c2ccccc2)c2cc(C#N)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H21N3O3/c1-3-14(2)20-22(28)25(13-19(26)27)18-10-9-15(12-23)11-17(18)21(24-20)16-7-5-4-6-8-16/h4-11,14,20H,3,13H2,1-2H3,(H,26,27)
InChIKeyGIFHIAIHTCUREA-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.24
Rot. Bonds5

About 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid

2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid (PubChem CID 169180946) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid
PubChem CID169180946
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid
SMILESCCC(C)C1N=C(c2ccccc2)c2cc(C#N)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H21N3O3/c1-3-14(2)20-22(28)25(13-19(26)27)18-10-9-15(12-23)11-17(18)21(24-20)16-7-5-4-6-8-16/h4-11,14,20H,3,13H2,1-2H3,(H,26,27)
InChIKeyGIFHIAIHTCUREA-UHFFFAOYSA-N
XLogP3.24
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid?
The IUPAC name of 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid (CID 169180946) is 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid?
The canonical SMILES for 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid is CCC(C)C1N=C(c2ccccc2)c2cc(C#N)ccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid?
The InChIKey is GIFHIAIHTCUREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-14(2)20-22(28)25(13-19(26)27)18-10-9-15(12-23)11-17(18)21(24-20)16-7-5-4-6-8-16/h4-11,14,20H,3,13H2,1-2H3,(H,26,27).
What are the key properties of 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid?
2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid has a molecular weight of 375.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid is sourced from PubChem (CID 169180946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).