3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide

C21H22F2N2O2 — CID 97060954

IUPAC3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(F)c1)[C@@H]1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H22F2N2O2/c1-24(20(26)15-5-2-7-17(22)13-15)19-9-4-11-25(12-10-19)21(27)16-6-3-8-18(23)14-16/h2-3,5-8,13-14,19H,4,9-12H2,1H3/t19-/m1/s1
InChIKeyYMKVXHFETWLFOO-LJQANCHMSA-N
MW372.42 g/mol
LogP3.73
Rot. Bonds3

About 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide

3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide (PubChem CID 97060954) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
PubChem CID97060954
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(F)c1)[C@@H]1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H22F2N2O2/c1-24(20(26)15-5-2-7-17(22)13-15)19-9-4-11-25(12-10-19)21(27)16-6-3-8-18(23)14-16/h2-3,5-8,13-14,19H,4,9-12H2,1H3/t19-/m1/s1
InChIKeyYMKVXHFETWLFOO-LJQANCHMSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
N-[1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 49348900
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
3-fluoro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60805996
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
N-cyclopentyl-3-hydroxy-N-methylbenzamide
CID 43243153

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide?
The IUPAC name of 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide (CID 97060954) is 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide is CN(C(=O)c1cccc(F)c1)[C@@H]1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide?
The InChIKey is YMKVXHFETWLFOO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-24(20(26)15-5-2-7-17(22)13-15)19-9-4-11-25(12-10-19)21(27)16-6-3-8-18(23)14-16/h2-3,5-8,13-14,19H,4,9-12H2,1H3/t19-/m1/s1.
What are the key properties of 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide?
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide has a molecular weight of 372.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide is sourced from PubChem (CID 97060954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).