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

C29H33FN2O2 — CID 129455337

IUPAC[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCC[C@@H](Cc2cnc3ccccc3c2)CC1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C29H33FN2O2/c30-26-9-3-1-8-25(26)20-29(12-16-34-17-13-29)28(33)32-14-5-6-22(11-15-32)18-23-19-24-7-2-4-10-27(24)31-21-23/h1-4,7-10,19,21-22H,5-6,11-18,20H2/t22-/m1/s1
InChIKeyHZZMGXVGFBQNCL-JOCHJYFZSA-N
MW460.59 g/mol
LogP5.58
Rot. Bonds5

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

[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone (PubChem CID 129455337) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
PubChem CID129455337
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCC[C@@H](Cc2cnc3ccccc3c2)CC1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C29H33FN2O2/c30-26-9-3-1-8-25(26)20-29(12-16-34-17-13-29)28(33)32-14-5-6-22(11-15-32)18-23-19-24-7-2-4-10-27(24)31-21-23/h1-4,7-10,19,21-22H,5-6,11-18,20H2/t22-/m1/s1
InChIKeyHZZMGXVGFBQNCL-JOCHJYFZSA-N
XLogP5.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 155984339
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
CID 24892821
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 110098870
[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124984247
(5-methyl-1,2-oxazol-3-yl)-[4-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 110090567
[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129457565
pyrimidin-2-yl-[3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 110111665
1,3-oxazol-5-yl-[4-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 118739871
[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 110148562

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone (CID 129455337) is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone is O=C(N1CCC[C@@H](Cc2cnc3ccccc3c2)CC1)C1(Cc2ccccc2F)CCOCC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
The InChIKey is HZZMGXVGFBQNCL-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33FN2O2/c30-26-9-3-1-8-25(26)20-29(12-16-34-17-13-29)28(33)32-14-5-6-22(11-15-32)18-23-19-24-7-2-4-10-27(24)31-21-23/h1-4,7-10,19,21-22H,5-6,11-18,20H2/t22-/m1/s1.
What are the key properties of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone?
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone has a molecular weight of 460.59 g/mol, XLogP of 5.58, 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]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 129455337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).