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

C19H19N5O4 — CID 70106706

IUPAC2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESNN=Cc1ccccc1C(=O)Nc1ccc2c(c1)CNC(=O)C(CC(=O)O)N2
InChIInChI=1S/C19H19N5O4/c20-22-10-11-3-1-2-4-14(11)18(27)23-13-5-6-15-12(7-13)9-21-19(28)16(24-15)8-17(25)26/h1-7,10,16,24H,8-9,20H2,(H,21,28)(H,23,27)(H,25,26)
InChIKeyXINNNESTTBFTBQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.12
Rot. Bonds5

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

2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70106706) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70106706
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILESNN=Cc1ccccc1C(=O)Nc1ccc2c(c1)CNC(=O)C(CC(=O)O)N2
InChIInChI=1S/C19H19N5O4/c20-22-10-11-3-1-2-4-14(11)18(27)23-13-5-6-15-12(7-13)9-21-19(28)16(24-15)8-17(25)26/h1-7,10,16,24H,8-9,20H2,(H,21,28)(H,23,27)(H,25,26)
InChIKeyXINNNESTTBFTBQ-UHFFFAOYSA-N
XLogP1.12
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.12
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (CID 70106706) is 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is NN=Cc1ccccc1C(=O)Nc1ccc2c(c1)CNC(=O)C(CC(=O)O)N2.
What is the InChIKey of 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is XINNNESTTBFTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c20-22-10-11-3-1-2-4-14(11)18(27)23-13-5-6-15-12(7-13)9-21-19(28)16(24-15)8-17(25)26/h1-7,10,16,24H,8-9,20H2,(H,21,28)(H,23,27)(H,25,26).
What are the key properties of 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 381.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-methanehydrazonoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70106706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).