(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone

C29H34N2O2 — CID 155984339

IUPAC(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCC(Cc2cccc3cccnc23)CC1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C29H34N2O2/c32-28(29(14-19-33-20-15-29)22-24-7-2-1-3-8-24)31-17-6-9-23(13-18-31)21-26-11-4-10-25-12-5-16-30-27(25)26/h1-5,7-8,10-12,16,23H,6,9,13-15,17-22H2
InChIKeyUXJVHBAMYMFTIK-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.45
Rot. Bonds5

About (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone

(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone (PubChem CID 155984339) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
PubChem CID155984339
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCC(Cc2cccc3cccnc23)CC1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C29H34N2O2/c32-28(29(14-19-33-20-15-29)22-24-7-2-1-3-8-24)31-17-6-9-23(13-18-31)21-26-11-4-10-25-12-5-16-30-27(25)26/h1-5,7-8,10-12,16,23H,6,9,13-15,17-22H2
InChIKeyUXJVHBAMYMFTIK-UHFFFAOYSA-N
XLogP5.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-benzyloxan-4-yl)-[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
[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 125004099
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129457565
(4-benzyl-1-methylpiperidin-4-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 155986485
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337
(4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 125019041
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
(5-methyl-1,3-oxazol-4-yl)-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 124997008
pyridin-2-yl-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 175652239
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687

Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone (CID 155984339) is (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone is O=C(N1CCCC(Cc2cccc3cccnc23)CC1)C1(Cc2ccccc2)CCOCC1.
What is the InChIKey of (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
The InChIKey is UXJVHBAMYMFTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c32-28(29(14-19-33-20-15-29)22-24-7-2-1-3-8-24)31-17-6-9-23(13-18-31)21-26-11-4-10-25-12-5-16-30-27(25)26/h1-5,7-8,10-12,16,23H,6,9,13-15,17-22H2.
What are the key properties of (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone?
(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone has a molecular weight of 442.60 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155984339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).