(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone

C20H23FN2O2 — CID 99876631

IUPAC(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C20H23FN2O2/c1-2-25-19-11-8-16(13-22-19)20(24)23-12-4-3-5-17(14-23)15-6-9-18(21)10-7-15/h6-11,13,17H,2-5,12,14H2,1H3/t17-/m0/s1
InChIKeyCCCZBENBKHMJEO-KRWDZBQOSA-N
MW342.41 g/mol
LogP4.03
Rot. Bonds4

About (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone

(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone (PubChem CID 99876631) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
PubChem CID99876631
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C20H23FN2O2/c1-2-25-19-11-8-16(13-22-19)20(24)23-12-4-3-5-17(14-23)15-6-9-18(21)10-7-15/h6-11,13,17H,2-5,12,14H2,1H3/t17-/m0/s1
InChIKeyCCCZBENBKHMJEO-KRWDZBQOSA-N
XLogP4.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 121146311
[4-(6-ethoxypyridine-3-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 87002326
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(6-ethoxy-3-pyridinyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94526598
(6-ethoxy-3-pyridinyl)-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94526596
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(furan-3-yl)methanone
CID 99883345
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 99873260
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The IUPAC name of (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone (CID 99876631) is (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The canonical SMILES for (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cn1.
What is the InChIKey of (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The InChIKey is CCCZBENBKHMJEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-2-25-19-11-8-16(13-22-19)20(24)23-12-4-3-5-17(14-23)15-6-9-18(21)10-7-15/h6-11,13,17H,2-5,12,14H2,1H3/t17-/m0/s1.
What are the key properties of (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone has a molecular weight of 342.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 99876631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).