2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine

C21H29FN2 — CID 138564053

IUPAC2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine
SMILESC=C1CC(C)=CN(C2=CC(N)=C(F)C=C(CCC)C2)C=C1CCC
InChIInChI=1S/C21H29FN2/c1-5-7-17-10-19(12-21(23)20(22)11-17)24-13-15(3)9-16(4)18(14-24)8-6-2/h11-14H,4-10,23H2,1-3H3
InChIKeyLPANWGCVTJMJNF-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.99
Rot. Bonds5

About 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine

2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine (PubChem CID 138564053) has the molecular formula C21H29FN2 and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine
PubChem CID138564053
Molecular FormulaC21H29FN2
Molecular Weight328.48 g/mol
Exact Mass328.23
IUPAC Name2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine
SMILESC=C1CC(C)=CN(C2=CC(N)=C(F)C=C(CCC)C2)C=C1CCC
InChIInChI=1S/C21H29FN2/c1-5-7-17-10-19(12-21(23)20(22)11-17)24-13-15(3)9-16(4)18(14-24)8-6-2/h11-14H,4-10,23H2,1-3H3
InChIKeyLPANWGCVTJMJNF-UHFFFAOYSA-N
XLogP5.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,5Z)-5-ethyl-8-fluoro-4-N-methyl-4-N-[(E)-4-methylidenehex-1-enyl]octa-1,3,5-triene-2,4-diamine
CID 138563992
(Z)-[3-(cyclohexen-1-yl)-1-methyl-5-(trifluoromethyl)-2-pyridinylidene]methanamine
CID 145230254
6-[2-(3-fluorobutyl)-1,3-dimethyl-2H-pyridin-5-yl]hexan-1-amine
CID 156450866
(Z)-N'-cyclohexa-1,5-dien-1-yl-N'-[1-[4-(1-fluoroethyl)cyclohexa-1,3-dien-1-yl]ethyl]-2-methylprop-1-ene-1,3-diamine
CID 145177225
3-methyl-1-N-nonyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
CID 134354600
1-N-decyl-3-methyl-1-N-octylcyclohepta-1,3,5-triene-1,4-diamine
CID 134354604
3-(2-Aminohexyl)-1,7-dihydrocyclohepta[b]pyrrol-6-amine;ethane
CID 145642993
(6Z,8E)-5-methyl-6-(methylaminomethyl)-3-methylidene-4-pentyl-1,2-dihydroazonin-8-amine
CID 174025411

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine (CID 138564053) is 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine is C=C1CC(C)=CN(C2=CC(N)=C(F)C=C(CCC)C2)C=C1CCC.
What is the InChIKey of 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is LPANWGCVTJMJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2/c1-5-7-17-10-19(12-21(23)20(22)11-17)24-13-15(3)9-16(4)18(14-24)8-6-2/h11-14H,4-10,23H2,1-3H3.
What are the key properties of 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine?
2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 328.48 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methyl-5-methylidene-6-propyl-4H-azepin-1-yl)-4-propylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 138564053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).