2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid

C19H19N5O4 — CID 67575232

IUPAC2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESNN=Cc1ccc(C(=O)C2C(=O)N(CC(=O)O)Cc3ccccc3N2N)cc1
InChIInChI=1S/C19H19N5O4/c20-22-9-12-5-7-13(8-6-12)18(27)17-19(28)23(11-16(25)26)10-14-3-1-2-4-15(14)24(17)21/h1-9,17H,10-11,20-21H2,(H,25,26)
InChIKeyOFFLMLSRSNGFCW-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.34
Rot. Bonds5

About 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid

2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 67575232) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
PubChem CID67575232
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESNN=Cc1ccc(C(=O)C2C(=O)N(CC(=O)O)Cc3ccccc3N2N)cc1
InChIInChI=1S/C19H19N5O4/c20-22-9-12-5-7-13(8-6-12)18(27)17-19(28)23(11-16(25)26)10-14-3-1-2-4-15(14)24(17)21/h1-9,17H,10-11,20-21H2,(H,25,26)
InChIKeyOFFLMLSRSNGFCW-UHFFFAOYSA-N
XLogP0.34
TPSA142.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The IUPAC name of 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (CID 67575232) is 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid is NN=Cc1ccc(C(=O)C2C(=O)N(CC(=O)O)Cc3ccccc3N2N)cc1.
What is the InChIKey of 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The InChIKey is OFFLMLSRSNGFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c20-22-9-12-5-7-13(8-6-12)18(27)17-19(28)23(11-16(25)26)10-14-3-1-2-4-15(14)24(17)21/h1-9,17H,10-11,20-21H2,(H,25,26).
What are the key properties of 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 381.39 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(4-methanehydrazonoylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 67575232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).