2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine

C19H15F2N — CID 142397709

IUPAC2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine
SMILESCCC1=CC(C2=Nc3cc(F)c(F)cc3C=CC2)=CC=C=C1
InChIInChI=1S/C19H15F2N/c1-2-13-6-3-4-7-14(10-13)18-9-5-8-15-11-16(20)17(21)12-19(15)22-18/h4-8,10-12H,2,9H2,1H3
InChIKeyJQJAWYQWWDHVGL-UHFFFAOYSA-N
MW295.33 g/mol
LogP5.44
Rot. Bonds2

About 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine

2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine (PubChem CID 142397709) has the molecular formula C19H15F2N and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine.

Molecular Properties

Compound Name2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine
PubChem CID142397709
Molecular FormulaC19H15F2N
Molecular Weight295.33 g/mol
Exact Mass295.12
IUPAC Name2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine
SMILESCCC1=CC(C2=Nc3cc(F)c(F)cc3C=CC2)=CC=C=C1
InChIInChI=1S/C19H15F2N/c1-2-13-6-3-4-7-14(10-13)18-9-5-8-15-11-16(20)17(21)12-19(15)22-18/h4-8,10-12H,2,9H2,1H3
InChIKeyJQJAWYQWWDHVGL-UHFFFAOYSA-N
XLogP5.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.33
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine with MolForge

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Related Compounds

(E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one
CID 153346038
7H-indol-2-ol
CID 67864969
6-ethyl-2-fluoro-N-(2-methyl-3,4-dimethylidenecyclobuten-1-yl)cyclohepta-1,4,6-trien-1-amine
CID 143346348
2-oxo-8H-quinoline-3-carboxylic acid
CID 158584931
N,N-diethyl-1H-carbazole-4-carboxamide
CID 141431034
5-ethylcyclohexa-1,2,4-triene
CID 154006426
(1E,6Z)-5-ethylcycloocta-1,4,6-trien-1-ol
CID 145053129
5-methyl-1H-indene;propane
CID 91103814
2-benzylsulfanyl-3H-1-benzazepine
CID 57201730
2-ethyl-4,6-difluoro-3-methylphenol
CID 134178031
1H-indene;methane
CID 22114429
5-methyl-6-methylidenecyclohexa-1,2,4-triene
CID 57000988

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine?
The IUPAC name of 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine (CID 142397709) is 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine.
What is the SMILES notation for 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine?
The canonical SMILES for 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine is CCC1=CC(C2=Nc3cc(F)c(F)cc3C=CC2)=CC=C=C1.
What is the InChIKey of 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine?
The InChIKey is JQJAWYQWWDHVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N/c1-2-13-6-3-4-7-14(10-13)18-9-5-8-15-11-16(20)17(21)12-19(15)22-18/h4-8,10-12H,2,9H2,1H3.
What are the key properties of 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine?
2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine has a molecular weight of 295.33 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylcyclohepta-1,3,4,6-tetraen-1-yl)-7,8-difluoro-3H-1-benzazepine is sourced from PubChem (CID 142397709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).