(4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine

C11H14FN — CID 174285173

IUPAC(4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine
SMILESCN1CCC[C@H]2C=C(F)C=CC=C21
InChIInChI=1S/C11H14FN/c1-13-7-3-4-9-8-10(12)5-2-6-11(9)13/h2,5-6,8-9H,3-4,7H2,1H3/t9-/m0/s1
InChIKeySHPQRLRXFACQFN-VIFPVBQESA-N
MW179.24 g/mol
LogP2.64
Rot. Bonds

About (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine

(4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine (PubChem CID 174285173) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine.

Molecular Properties

Compound Name(4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine
PubChem CID174285173
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name(4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine
SMILESCN1CCC[C@H]2C=C(F)C=CC=C21
InChIInChI=1S/C11H14FN/c1-13-7-3-4-9-8-10(12)5-2-6-11(9)13/h2,5-6,8-9H,3-4,7H2,1H3/t9-/m0/s1
InChIKeySHPQRLRXFACQFN-VIFPVBQESA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Methyl-tetrahydrochinolin
CID 69139421
N-butyltetrahydroquinoline
CID 70628816
1-Buta-1,3-dien-2-yl-4-(6-fluorohexa-3,5-dienyl)piperidine
CID 123697465
3-fluoro-1-methyl-3-[(1E)-penta-1,3,4-trienyl]piperidine
CID 132004053
4-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-1-methylpiperidine
CID 134365551
4-(4-Fluorocyclohepta-1,3,5-trien-1-yl)-1-methylpiperidine
CID 134365673
4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-1-methylpiperidine
CID 134365825
(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine
CID 142294943
1-[(2S,3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-3-methyl-5-methylidenepiperidine
CID 143143754
4-(5-Fluorocyclohepta-1,3,6-trien-1-yl)-1-methylpiperidine
CID 143290776
1-[(2,6-Difluorocyclohexa-2,4-dien-1-yl)methyl]-3,5-dimethylpiperidine
CID 144347134
3-fluoro-5-methyl-1-[(3Z,5Z)-2-methylocta-3,5-dienyl]piperidine
CID 144347627

Frequently Asked Questions

What is the IUPAC name of (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine?
The IUPAC name of (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine (CID 174285173) is (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine.
What is the SMILES notation for (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine?
The canonical SMILES for (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine is CN1CCC[C@H]2C=C(F)C=CC=C21.
What is the InChIKey of (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine?
The InChIKey is SHPQRLRXFACQFN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FN/c1-13-7-3-4-9-8-10(12)5-2-6-11(9)13/h2,5-6,8-9H,3-4,7H2,1H3/t9-/m0/s1.
What are the key properties of (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine?
(4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine has a molecular weight of 179.24 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine is sourced from PubChem (CID 174285173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).