4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C16H18N2O2 — CID 77066528

IUPAC4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC=CC=CC(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C16H18N2O2/c1-3-4-5-10-15(19)18-11-13-8-6-7-9-14(13)17-16(20)12(18)2/h3-10,12H,11H2,1-2H3,(H,17,20)
InChIKeyLSYULCZGKKPMGN-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.49
Rot. Bonds2

About 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 77066528) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID77066528
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC=CC=CC(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C16H18N2O2/c1-3-4-5-10-15(19)18-11-13-8-6-7-9-14(13)17-16(20)12(18)2/h3-10,12H,11H2,1-2H3,(H,17,20)
InChIKeyLSYULCZGKKPMGN-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 77066528) is 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC=CC=CC(=O)N1Cc2ccccc2NC(=O)C1C.
What is the InChIKey of 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is LSYULCZGKKPMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-4-5-10-15(19)18-11-13-8-6-7-9-14(13)17-16(20)12(18)2/h3-10,12H,11H2,1-2H3,(H,17,20).
What are the key properties of 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 270.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 77066528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).