(2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one

C22H32N2O2 — CID 139048876

IUPAC(2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one
SMILESCCCCCCCCCCN1C(=O)C/C(=C/C(C)=O)Nc2ccccc21
InChIInChI=1S/C22H32N2O2/c1-3-4-5-6-7-8-9-12-15-24-21-14-11-10-13-20(21)23-19(16-18(2)25)17-22(24)26/h10-11,13-14,16,23H,3-9,12,15,17H2,1-2H3/b19-16-
InChIKeyQVYQTSGBYIIWKL-MNDPQUGUSA-N
MW356.51 g/mol
LogP5.45
Rot. Bonds10

About (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one

(2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one (PubChem CID 139048876) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one
PubChem CID139048876
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one
SMILESCCCCCCCCCCN1C(=O)C/C(=C/C(C)=O)Nc2ccccc21
InChIInChI=1S/C22H32N2O2/c1-3-4-5-6-7-8-9-12-15-24-21-14-11-10-13-20(21)23-19(16-18(2)25)17-22(24)26/h10-11,13-14,16,23H,3-9,12,15,17H2,1-2H3/b19-16-
InChIKeyQVYQTSGBYIIWKL-MNDPQUGUSA-N
XLogP5.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 43446434
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CID 10813380

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one (CID 139048876) is (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one is CCCCCCCCCCN1C(=O)C/C(=C/C(C)=O)Nc2ccccc21.
What is the InChIKey of (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one?
The InChIKey is QVYQTSGBYIIWKL-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-4-5-6-7-8-9-12-15-24-21-14-11-10-13-20(21)23-19(16-18(2)25)17-22(24)26/h10-11,13-14,16,23H,3-9,12,15,17H2,1-2H3/b19-16-.
What are the key properties of (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one?
(2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one has a molecular weight of 356.51 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 139048876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).