[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone

C28H31FN2O2 — CID 110148562

IUPAC[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCC(Cc2cccc3cccnc23)CC1)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C28H31FN2O2/c29-25-11-2-1-10-24(25)28(13-18-33-19-14-28)27(32)31-16-5-6-21(12-17-31)20-23-8-3-7-22-9-4-15-30-26(22)23/h1-4,7-11,15,21H,5-6,12-14,16-20H2
InChIKeyYPKFXMPCOJRFGA-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.29
Rot. Bonds4

About [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone

[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone (PubChem CID 110148562) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
PubChem CID110148562
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCC(Cc2cccc3cccnc23)CC1)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C28H31FN2O2/c29-25-11-2-1-10-24(25)28(13-18-33-19-14-28)27(32)31-16-5-6-21(12-17-31)20-23-8-3-7-22-9-4-15-30-26(22)23/h1-4,7-11,15,21H,5-6,12-14,16-20H2
InChIKeyYPKFXMPCOJRFGA-UHFFFAOYSA-N
XLogP5.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone with MolForge

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Related Compounds

[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 125004099
(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 155984339
[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124984247
[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129457565
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
[1-(3-fluorophenyl)cyclopentyl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124995675
(5-methyl-1,3-oxazol-4-yl)-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 124997008
[1-(2-fluorophenyl)cyclopropyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110473638
pyridin-2-yl-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 175652239
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
pyridazin-4-yl-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124963944

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone (CID 110148562) is [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone is O=C(N1CCCC(Cc2cccc3cccnc23)CC1)C1(c2ccccc2F)CCOCC1.
What is the InChIKey of [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The InChIKey is YPKFXMPCOJRFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-25-11-2-1-10-24(25)28(13-18-33-19-14-28)27(32)31-16-5-6-21(12-17-31)20-23-8-3-7-22-9-4-15-30-26(22)23/h1-4,7-11,15,21H,5-6,12-14,16-20H2.
What are the key properties of [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone has a molecular weight of 446.57 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110148562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).