4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one

C13H18FNO — CID 91011503

IUPAC4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one
SMILESC=CCC(C)(F)C1=C(C)CN(C)C(=O)C=C1
InChIInChI=1S/C13H18FNO/c1-5-8-13(3,14)11-6-7-12(16)15(4)9-10(11)2/h5-7H,1,8-9H2,2-4H3
InChIKeyTVCWVBCIOBGOQM-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.64
Rot. Bonds3

About 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one

4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one (PubChem CID 91011503) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one.

Molecular Properties

Compound Name4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one
PubChem CID91011503
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one
SMILESC=CCC(C)(F)C1=C(C)CN(C)C(=O)C=C1
InChIInChI=1S/C13H18FNO/c1-5-8-13(3,14)11-6-7-12(16)15(4)9-10(11)2/h5-7H,1,8-9H2,2-4H3
InChIKeyTVCWVBCIOBGOQM-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one?
The IUPAC name of 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one (CID 91011503) is 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one.
What is the SMILES notation for 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one?
The canonical SMILES for 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one is C=CCC(C)(F)C1=C(C)CN(C)C(=O)C=C1.
What is the InChIKey of 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one?
The InChIKey is TVCWVBCIOBGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-5-8-13(3,14)11-6-7-12(16)15(4)9-10(11)2/h5-7H,1,8-9H2,2-4H3.
What are the key properties of 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one?
4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one has a molecular weight of 223.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropent-4-en-2-yl)-1,3-dimethyl-2H-azepin-7-one is sourced from PubChem (CID 91011503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).