(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane

C19H24FN3 — CID 99930686

IUPAC(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane
SMILESCCc1nccc(CN2CCCCC[C@@H]2c2cccc(F)c2)n1
InChIInChI=1S/C19H24FN3/c1-2-19-21-11-10-17(22-19)14-23-12-5-3-4-9-18(23)15-7-6-8-16(20)13-15/h6-8,10-11,13,18H,2-5,9,12,14H2,1H3/t18-/m1/s1
InChIKeyCXYODYDSQMIUMZ-GOSISDBHSA-N
MW313.42 g/mol
LogP4.30
Rot. Bonds4

About (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane

(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane (PubChem CID 99930686) has the molecular formula C19H24FN3 and a molecular weight of 313.42 g/mol. Its IUPAC name is (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane.

Molecular Properties

Compound Name(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane
PubChem CID99930686
Molecular FormulaC19H24FN3
Molecular Weight313.42 g/mol
Exact Mass313.20
IUPAC Name(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane
SMILESCCc1nccc(CN2CCCCC[C@@H]2c2cccc(F)c2)n1
InChIInChI=1S/C19H24FN3/c1-2-19-21-11-10-17(22-19)14-23-12-5-3-4-9-18(23)15-7-6-8-16(20)13-15/h6-8,10-11,13,18H,2-5,9,12,14H2,1H3/t18-/m1/s1
InChIKeyCXYODYDSQMIUMZ-GOSISDBHSA-N
XLogP4.30
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane 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

2-[[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 124754983
3-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]pyridin-2-amine
CID 99928446
(2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine
CID 99935057
(2R)-2-(3-fluorophenyl)-1-(furan-2-ylmethyl)piperidine
CID 95885782
2-[1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 77091401
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 56901808
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 56914593
1-(2-ethoxyethyl)-2-(3-fluorophenyl)piperidine
CID 56889121
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide
CID 99957918
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane?
The IUPAC name of (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane (CID 99930686) is (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane.
What is the SMILES notation for (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane?
The canonical SMILES for (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane is CCc1nccc(CN2CCCCC[C@@H]2c2cccc(F)c2)n1.
What is the InChIKey of (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane?
The InChIKey is CXYODYDSQMIUMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24FN3/c1-2-19-21-11-10-17(22-19)14-23-12-5-3-4-9-18(23)15-7-6-8-16(20)13-15/h6-8,10-11,13,18H,2-5,9,12,14H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane?
(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane has a molecular weight of 313.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane is sourced from PubChem (CID 99930686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).