(E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one

C18H16FNO — CID 142809926

IUPAC(E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one
SMILESCC(=O)/C(=C(\C)C1=NC(C)=C=CC=C1)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO/c1-12-6-4-5-7-17(20-12)13(2)18(14(3)21)15-8-10-16(19)11-9-15/h4-5,7-11H,1-3H3/b18-13-
InChIKeyAVGUDURJRRLODS-AQTBWJFISA-N
MW281.33 g/mol
LogP4.26
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one

(E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one (PubChem CID 142809926) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one
PubChem CID142809926
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name(E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one
SMILESCC(=O)/C(=C(\C)C1=NC(C)=C=CC=C1)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO/c1-12-6-4-5-7-17(20-12)13(2)18(14(3)21)15-8-10-16(19)11-9-15/h4-5,7-11H,1-3H3/b18-13-
InChIKeyAVGUDURJRRLODS-AQTBWJFISA-N
XLogP4.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.26
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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Related Compounds

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(3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one (CID 142809926) is (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one is CC(=O)/C(=C(\C)C1=NC(C)=C=CC=C1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one?
The InChIKey is AVGUDURJRRLODS-AQTBWJFISA-N. The full InChI is InChI=1S/C18H16FNO/c1-12-6-4-5-7-17(20-12)13(2)18(14(3)21)15-8-10-16(19)11-9-15/h4-5,7-11H,1-3H3/b18-13-.
What are the key properties of (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one?
(E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one has a molecular weight of 281.33 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one is sourced from PubChem (CID 142809926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).