4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate

C20H16N3O3- — CID 4661308

IUPAC4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate
SMILESC=C1Nc2ccccc2N=C(NC(=O)C=CC(=O)[O-])C1c1ccccc1
InChIInChI=1S/C20H17N3O3/c1-13-19(14-7-3-2-4-8-14)20(23-17(24)11-12-18(25)26)22-16-10-6-5-9-15(16)21-13/h2-12,19,21H,1H2,(H,25,26)(H,22,23,24)/p-1
InChIKeyFWMNCNQRKFRSNA-UHFFFAOYSA-M
MW346.37 g/mol
LogP1.86
Rot. Bonds3

About 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate

4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate (PubChem CID 4661308) has the molecular formula C20H16N3O3- and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate
PubChem CID4661308
Molecular FormulaC20H16N3O3-
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate
SMILESC=C1Nc2ccccc2N=C(NC(=O)C=CC(=O)[O-])C1c1ccccc1
InChIInChI=1S/C20H17N3O3/c1-13-19(14-7-3-2-4-8-14)20(23-17(24)11-12-18(25)26)22-16-10-6-5-9-15(16)21-13/h2-12,19,21H,1H2,(H,25,26)(H,22,23,24)/p-1
InChIKeyFWMNCNQRKFRSNA-UHFFFAOYSA-M
XLogP1.86
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate (CID 4661308) is 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate is C=C1Nc2ccccc2N=C(NC(=O)C=CC(=O)[O-])C1c1ccccc1.
What is the InChIKey of 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate?
The InChIKey is FWMNCNQRKFRSNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N3O3/c1-13-19(14-7-3-2-4-8-14)20(23-17(24)11-12-18(25)26)22-16-10-6-5-9-15(16)21-13/h2-12,19,21H,1H2,(H,25,26)(H,22,23,24)/p-1.
What are the key properties of 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate?
4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate has a molecular weight of 346.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylidene-3-phenyl-1,3-dihydro-1,5-benzodiazepin-4-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4661308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).