(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone

C17H23FN2O — CID 95333696

IUPAC(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C17H23FN2O/c18-15-7-5-6-14(12-15)17(21)20-11-2-1-8-16(13-20)19-9-3-4-10-19/h5-7,12,16H,1-4,8-11,13H2/t16-/m1/s1
InChIKeyXDHKFQKOKGBTTC-MRXNPFEDSA-N
MW290.38 g/mol
LogP2.92
Rot. Bonds2

About (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone

(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone (PubChem CID 95333696) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
PubChem CID95333696
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C17H23FN2O/c18-15-7-5-6-14(12-15)17(21)20-11-2-1-8-16(13-20)19-9-3-4-10-19/h5-7,12,16H,1-4,8-11,13H2/t16-/m1/s1
InChIKeyXDHKFQKOKGBTTC-MRXNPFEDSA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
CID 63151506
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone (CID 95333696) is (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone is O=C(c1cccc(F)c1)N1CCCC[C@@H](N2CCCC2)C1.
What is the InChIKey of (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The InChIKey is XDHKFQKOKGBTTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23FN2O/c18-15-7-5-6-14(12-15)17(21)20-11-2-1-8-16(13-20)19-9-3-4-10-19/h5-7,12,16H,1-4,8-11,13H2/t16-/m1/s1.
What are the key properties of (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone has a molecular weight of 290.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone is sourced from PubChem (CID 95333696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).