2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

C19H17N5O4 — CID 70140561

IUPAC2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESNN=Cc1ccc(C(=O)Nc2ccc3c(c2)CNC(=O)C(CC(=O)O)=N3)cc1
InChIInChI=1S/C19H17N5O4/c20-22-9-11-1-3-12(4-2-11)18(27)23-14-5-6-15-13(7-14)10-21-19(28)16(24-15)8-17(25)26/h1-7,9H,8,10,20H2,(H,21,28)(H,23,27)(H,25,26)
InChIKeyAFUCTSLSAUUZFX-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.41
Rot. Bonds5

About 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70140561) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70140561
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESNN=Cc1ccc(C(=O)Nc2ccc3c(c2)CNC(=O)C(CC(=O)O)=N3)cc1
InChIInChI=1S/C19H17N5O4/c20-22-9-11-1-3-12(4-2-11)18(27)23-14-5-6-15-13(7-14)10-21-19(28)16(24-15)8-17(25)26/h1-7,9H,8,10,20H2,(H,21,28)(H,23,27)(H,25,26)
InChIKeyAFUCTSLSAUUZFX-UHFFFAOYSA-N
XLogP1.41
TPSA146.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70140556
2-[6-[(4-methanehydrazonoylbenzoyl)amino]-1H-benzimidazol-2-yl]acetic acid
CID 70062661
N-(1,3-benzodioxol-5-yl)-6-methanehydrazonoylnaphthalene-2-carboxamide
CID 70058552
2-[3-[(3-methanehydrazonoylbenzoyl)amino]phenyl]acetic acid
CID 70209280
2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 70106706
6-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyridine-3-carboxamide
CID 75418529
4-(morpholin-4-yliminomethyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 160604648
2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 142628889
2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 70139499
6-methanehydrazonoyl-N-[1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 161014602
6-methanehydrazonoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide
CID 70208569
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 70210728

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 70140561) is 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is NN=Cc1ccc(C(=O)Nc2ccc3c(c2)CNC(=O)C(CC(=O)O)=N3)cc1.
What is the InChIKey of 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is AFUCTSLSAUUZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c20-22-9-11-1-3-12(4-2-11)18(27)23-14-5-6-15-13(7-14)10-21-19(28)16(24-15)8-17(25)26/h1-7,9H,8,10,20H2,(H,21,28)(H,23,27)(H,25,26).
What are the key properties of 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 379.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-4,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70140561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).