7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide

C17H19FN2O2 — CID 142940554

IUPAC7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide
SMILESC=C/C(F)=C(\C=C/CC)C(=O)NC1=CC=CCC=C1C(N)=O
InChIInChI=1S/C17H19FN2O2/c1-3-5-9-12(14(18)4-2)17(22)20-15-11-8-6-7-10-13(15)16(19)21/h4-6,8-11H,2-3,7H2,1H3,(H2,19,21)(H,20,22)/b9-5-,14-12-
InChIKeyTZEFLUABJQELOW-JMHSEQOYSA-N
MW302.35 g/mol
LogP2.73
Rot. Bonds6

About 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide

7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 142940554) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID142940554
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide
SMILESC=C/C(F)=C(\C=C/CC)C(=O)NC1=CC=CCC=C1C(N)=O
InChIInChI=1S/C17H19FN2O2/c1-3-5-9-12(14(18)4-2)17(22)20-15-11-8-6-7-10-13(15)16(19)21/h4-6,8-11H,2-3,7H2,1H3,(H2,19,21)(H,20,22)/b9-5-,14-12-
InChIKeyTZEFLUABJQELOW-JMHSEQOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
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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Related Compounds

6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one
CID 143235133
8-Fluoro-3-methyl-1,6-dihydrocyclohepta[b]pyridin-2-one
CID 144450355
(2Z,5Z)-7-amino-N-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-2-fluoro-4-methylideneocta-2,5,7-trienamide
CID 145084850
(E)-4-fluoro-2-[1-(prop-1-en-2-ylamino)ethenyl]pent-2-enamide
CID 155259600
N-[(3E,5E)-6-methyl-5-[(Z)-prop-1-enyl]octa-1,3,5,7-tetraen-4-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464319
6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxamide
CID 155465032
N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide
CID 142929726
(E)-N-[(3E)-2-fluorohexa-1,3-dien-3-yl]-2-methylbut-2-enamide
CID 144842285
6-[(1E)-1-fluorobuta-1,3-dienyl]-3,5-dimethyl-1H-pyridin-2-one
CID 169110692
(2E)-N-[(3Z)-4-ethyl-3-[(E)-prop-1-enyl]hexa-1,3,5-trien-2-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 88964799
2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide
CID 123192501
(2E,3Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-prop-2-enylidenehexa-3,5-dienamide
CID 129254151

Frequently Asked Questions

What is the IUPAC name of 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide (CID 142940554) is 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide is C=C/C(F)=C(\C=C/CC)C(=O)NC1=CC=CCC=C1C(N)=O.
What is the InChIKey of 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is TZEFLUABJQELOW-JMHSEQOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-3-5-9-12(14(18)4-2)17(22)20-15-11-8-6-7-10-13(15)16(19)21/h4-6,8-11H,2-3,7H2,1H3,(H2,19,21)(H,20,22)/b9-5-,14-12-.
What are the key properties of 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide?
7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 302.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(Z,2Z)-2-(1-fluoroprop-2-enylidene)hex-3-enoyl]amino]cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 142940554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).