4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine

C16H27FN2 — CID 177033553

IUPAC4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=C(F)C(C2CC=CCN(C)C2)C1
InChIInChI=1S/C16H27FN2/c1-13(2)19-10-6-8-16(17)15(12-19)14-7-4-5-9-18(3)11-14/h4-5,8,13-15H,6-7,9-12H2,1-3H3
InChIKeyJRCZVSLXBMBVOB-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.08
Rot. Bonds2

About 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine

4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 177033553) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID177033553
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC Name4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=C(F)C(C2CC=CCN(C)C2)C1
InChIInChI=1S/C16H27FN2/c1-13(2)19-10-6-8-16(17)15(12-19)14-7-4-5-9-18(3)11-14/h4-5,8,13-15H,6-7,9-12H2,1-3H3
InChIKeyJRCZVSLXBMBVOB-UHFFFAOYSA-N
XLogP3.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine with MolForge

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Related Compounds

4-Fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine
CID 167226628
(3E,5Z)-N-(2,3-dimethylpentyl)-3-fluoro-N-methylhepta-3,5-dien-2-amine
CID 169898154
6,6-difluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-6-yl)-3,7-dihydro-2H-azepine
CID 169981965
5-Fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine
CID 169982743
3-(1-Ethyl-2,3,6,7-tetrahydroazepin-3-yl)-6-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 172329024
(7R)-5-fluoro-7-(2-methylpropyl)-1-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 178929972
(3S)-3-fluoro-1,2-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178929998
(2S,7S)-4-fluoro-2-methyl-7-(3-methylbut-1-en-2-yl)-1-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 178930027
(7S)-4-fluoro-7-methyl-1,2-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178930173
(2S,7R)-4-fluoro-2-methyl-7-(2-methylpropyl)-1-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 178931474
(7R)-6-fluoro-7-(2-methylpropyl)-1-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 178931888
(2S)-4-fluoro-1,2-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 178931927

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 177033553) is 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine is CC(C)N1CCC=C(F)C(C2CC=CCN(C)C2)C1.
What is the InChIKey of 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is JRCZVSLXBMBVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-13(2)19-10-6-8-16(17)15(12-19)14-7-4-5-9-18(3)11-14/h4-5,8,13-15H,6-7,9-12H2,1-3H3.
What are the key properties of 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 266.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 177033553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).