(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene

C18H28FN3 — CID 153380018

IUPAC(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene
SMILESCC1C/C=C(F)\C(C2=CCNCC2)=C/C=CNCC(C)N1C
InChIInChI=1S/C18H28FN3/c1-14-6-7-18(19)17(16-8-11-20-12-9-16)5-4-10-21-13-15(2)22(14)3/h4-5,7-8,10,14-15,20-21H,6,9,11-13H2,1-3H3/b10-4?,17-5-,18-7+
InChIKeyQVEPNJGOOYDTMU-UNJRHNAQSA-N
MW305.44 g/mol
LogP2.90
Rot. Bonds1

About (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene

(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene (PubChem CID 153380018) has the molecular formula C18H28FN3 and a molecular weight of 305.44 g/mol. Its IUPAC name is (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene.

Molecular Properties

Compound Name(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene
PubChem CID153380018
Molecular FormulaC18H28FN3
Molecular Weight305.44 g/mol
Exact Mass305.23
IUPAC Name(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene
SMILESCC1C/C=C(F)\C(C2=CCNCC2)=C/C=CNCC(C)N1C
InChIInChI=1S/C18H28FN3/c1-14-6-7-18(19)17(16-8-11-20-12-9-16)5-4-10-21-13-15(2)22(14)3/h4-5,7-8,10,14-15,20-21H,6,9,11-13H2,1-3H3/b10-4?,17-5-,18-7+
InChIKeyQVEPNJGOOYDTMU-UNJRHNAQSA-N
XLogP2.90
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene with MolForge

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Related Compounds

N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085351
(E)-N-ethyl-1-[(2S,6S)-6-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-3-methylidene-2,6-dihydro-1H-pyridin-2-yl]-N-methylbut-2-en-2-amine
CID 89789243
(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine
CID 121321850
3-ethyl-6-fluoro-N-(2-piperidin-1-ylethyl)hepta-3,5-dien-2-amine
CID 124007959
N-[4-(1-aminoethyl)-6-(fluoromethyl)cyclohexa-2,4-dien-1-yl]-N',N'-diethylethane-1,2-diamine
CID 129289920
N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 130182728
5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine
CID 130389473
1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
CID 134189210
(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine
CID 134478962
(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
CID 134525402
1-[(Z)-1-(5-ethenyl-3-methyl-1-propyl-4H-pyridin-2-yl)-1-fluoroprop-1-en-2-yl]-3,5-dimethylpiperazine
CID 135160132
3-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-N-methylbuta-1,3-diene-2,3-diamine
CID 135269419

Frequently Asked Questions

What is the IUPAC name of (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene?
The IUPAC name of (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene (CID 153380018) is (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene.
What is the SMILES notation for (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene?
The canonical SMILES for (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene is CC1C/C=C(F)\C(C2=CCNCC2)=C/C=CNCC(C)N1C.
What is the InChIKey of (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene?
The InChIKey is QVEPNJGOOYDTMU-UNJRHNAQSA-N. The full InChI is InChI=1S/C18H28FN3/c1-14-6-7-18(19)17(16-8-11-20-12-9-16)5-4-10-21-13-15(2)22(14)3/h4-5,7-8,10,14-15,20-21H,6,9,11-13H2,1-3H3/b10-4?,17-5-,18-7+.
What are the key properties of (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene?
(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene has a molecular weight of 305.44 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene is sourced from PubChem (CID 153380018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).