[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone

C28H32N2O2 — CID 124977011

IUPAC[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC[C@@H](Cc2ccc3ccncc3c2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C28H32N2O2/c31-27(28(12-17-32-18-13-28)26-6-2-1-3-7-26)30-15-4-5-22(11-16-30)19-23-8-9-24-10-14-29-21-25(24)20-23/h1-3,6-10,14,20-22H,4-5,11-13,15-19H2/t22-/m1/s1
InChIKeyLJLLNGYJURBXGW-JOCHJYFZSA-N
MW428.58 g/mol
LogP5.15
Rot. Bonds4

About [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone

[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 124977011) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID124977011
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC[C@@H](Cc2ccc3ccncc3c2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C28H32N2O2/c31-27(28(12-17-32-18-13-28)26-6-2-1-3-7-26)30-15-4-5-22(11-16-30)19-23-8-9-24-10-14-29-21-25(24)20-23/h1-3,6-10,14,20-22H,4-5,11-13,15-19H2/t22-/m1/s1
InChIKeyLJLLNGYJURBXGW-JOCHJYFZSA-N
XLogP5.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 125018085
[4-(4-methylphenyl)oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 155984432
[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 155800929
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
[4-(3-fluorophenyl)oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 110149491
[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124988569
[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 125004099
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 110098883
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone (CID 124977011) is [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1CCC[C@@H](Cc2ccc3ccncc3c2)CC1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is LJLLNGYJURBXGW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-27(28(12-17-32-18-13-28)26-6-2-1-3-7-26)30-15-4-5-22(11-16-30)19-23-8-9-24-10-14-29-21-25(24)20-23/h1-3,6-10,14,20-22H,4-5,11-13,15-19H2/t22-/m1/s1.
What are the key properties of [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 428.58 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 124977011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).