4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one

C15H18N2O2 — CID 176557434

IUPAC4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one
SMILESC=CC(=O)N1CCC(=O)N(C2=CC=CCC=C2)CC1
InChIInChI=1S/C15H18N2O2/c1-2-14(18)16-10-9-15(19)17(12-11-16)13-7-5-3-4-6-8-13/h2-3,5-8H,1,4,9-12H2
InChIKeyWEFGDKSRNMUZBC-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.63
Rot. Bonds2

About 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one

4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one (PubChem CID 176557434) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one
PubChem CID176557434
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one
SMILESC=CC(=O)N1CCC(=O)N(C2=CC=CCC=C2)CC1
InChIInChI=1S/C15H18N2O2/c1-2-14(18)16-10-9-15(19)17(12-11-16)13-7-5-3-4-6-8-13/h2-3,5-8H,1,4,9-12H2
InChIKeyWEFGDKSRNMUZBC-UHFFFAOYSA-N
XLogP1.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one (CID 176557434) is 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one is C=CC(=O)N1CCC(=O)N(C2=CC=CCC=C2)CC1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one?
The InChIKey is WEFGDKSRNMUZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-14(18)16-10-9-15(19)17(12-11-16)13-7-5-3-4-6-8-13/h2-3,5-8H,1,4,9-12H2.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one?
4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one has a molecular weight of 258.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-yl-1-prop-2-enoyl-1,4-diazepan-5-one is sourced from PubChem (CID 176557434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).