3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine

C12H19FN2 — CID 145197744

IUPAC3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
SMILESCC1=CCCC(CN2CCC(F)C2)C=N1
InChIInChI=1S/C12H19FN2/c1-10-3-2-4-11(7-14-10)8-15-6-5-12(13)9-15/h3,7,11-12H,2,4-6,8-9H2,1H3
InChIKeyLDPQFFYTZAHWKM-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.41
Rot. Bonds2

About 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine

3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine (PubChem CID 145197744) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
PubChem CID145197744
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
SMILESCC1=CCCC(CN2CCC(F)C2)C=N1
InChIInChI=1S/C12H19FN2/c1-10-3-2-4-11(7-14-10)8-15-6-5-12(13)9-15/h3,7,11-12H,2,4-6,8-9H2,1H3
InChIKeyLDPQFFYTZAHWKM-UHFFFAOYSA-N
XLogP2.41
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-2-(1,3,7-trimethyl-4,5-dihydro-3H-azepin-1-ium-4-yl)ethanamine
CID 123383668
1-methyl-4-(3-propyl-3H-pyrrol-5-yl)piperidine
CID 142001405
ethane;3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine
CID 145197743

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
The IUPAC name of 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine (CID 145197744) is 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine is CC1=CCCC(CN2CCC(F)C2)C=N1.
What is the InChIKey of 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
The InChIKey is LDPQFFYTZAHWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-10-3-2-4-11(7-14-10)8-15-6-5-12(13)9-15/h3,7,11-12H,2,4-6,8-9H2,1H3.
What are the key properties of 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine?
3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine has a molecular weight of 210.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoropyrrolidin-1-yl)methyl]-7-methyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 145197744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).