[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone

C28H31FN2O2 — CID 125004099

IUPAC[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCC[C@H](Cc2cccc3cccnc23)CC1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C28H31FN2O2/c29-25-10-2-9-24(20-25)28(12-17-33-18-13-28)27(32)31-15-4-5-21(11-16-31)19-23-7-1-6-22-8-3-14-30-26(22)23/h1-3,6-10,14,20-21H,4-5,11-13,15-19H2/t21-/m0/s1
InChIKeySWHXBYNXAWERFT-NRFANRHFSA-N
MW446.57 g/mol
LogP5.29
Rot. Bonds4

About [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone

[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone (PubChem CID 125004099) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
PubChem CID125004099
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCC[C@H](Cc2cccc3cccnc23)CC1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C28H31FN2O2/c29-25-10-2-9-24(20-25)28(12-17-33-18-13-28)27(32)31-15-4-5-21(11-16-31)19-23-7-1-6-22-8-3-14-30-26(22)23/h1-3,6-10,14,20-21H,4-5,11-13,15-19H2/t21-/m0/s1
InChIKeySWHXBYNXAWERFT-NRFANRHFSA-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-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone with MolForge

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Related Compounds

[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 110148562
[1-(3-fluorophenyl)cyclopentyl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124995675
[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 124959794
[4-(3-fluorophenyl)oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 110149491
(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 155984339
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 124946519
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[1-(3-fluorophenyl)cyclobutyl]-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929508
[1-(3-fluorophenyl)cyclobutyl]-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97077217

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone (CID 125004099) is [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone is O=C(N1CCC[C@H](Cc2cccc3cccnc23)CC1)C1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The InChIKey is SWHXBYNXAWERFT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-25-10-2-9-24(20-25)28(12-17-33-18-13-28)27(32)31-15-4-5-21(11-16-31)19-23-7-1-6-22-8-3-14-30-26(22)23/h1-3,6-10,14,20-21H,4-5,11-13,15-19H2/t21-/m0/s1.
What are the key properties of [4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-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-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 125004099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).