[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone

C28H31FN2O2 — CID 155984487

IUPAC[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(Cc2ccc3ncccc3c2)C1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C28H31FN2O2/c29-25-8-2-1-6-24(25)19-28(11-15-33-16-12-28)27(32)31-14-4-5-22(20-31)17-21-9-10-26-23(18-21)7-3-13-30-26/h1-3,6-10,13,18,22H,4-5,11-12,14-17,19-20H2
InChIKeyOCXXGCSKYDJDCN-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.19
Rot. Bonds5

About [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone

[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone (PubChem CID 155984487) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
PubChem CID155984487
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(Cc2ccc3ncccc3c2)C1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C28H31FN2O2/c29-25-8-2-1-6-24(25)19-28(11-15-33-16-12-28)27(32)31-14-4-5-22(20-31)17-21-9-10-26-23(18-21)7-3-13-30-26/h1-3,6-10,13,18,22H,4-5,11-12,14-17,19-20H2
InChIKeyOCXXGCSKYDJDCN-UHFFFAOYSA-N
XLogP5.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone (CID 155984487) is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone is O=C(N1CCCC(Cc2ccc3ncccc3c2)C1)C1(Cc2ccccc2F)CCOCC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is OCXXGCSKYDJDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-25-8-2-1-6-24(25)19-28(11-15-33-16-12-28)27(32)31-14-4-5-22(20-31)17-21-9-10-26-23(18-21)7-3-13-30-26/h1-3,6-10,13,18,22H,4-5,11-12,14-17,19-20H2.
What are the key properties of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 446.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155984487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).