[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone

C28H32N2O2 — CID 110149312

IUPAC[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCCC(Cc2cccc3ccncc23)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C28H32N2O2/c31-27(28(13-18-32-19-14-28)25-9-2-1-3-10-25)30-16-5-6-22(12-17-30)20-24-8-4-7-23-11-15-29-21-26(23)24/h1-4,7-11,15,21-22H,5-6,12-14,16-20H2
InChIKeyHMJDSUJETNCWQX-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.15
Rot. Bonds4

About [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone

[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 110149312) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID110149312
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCCC(Cc2cccc3ccncc23)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C28H32N2O2/c31-27(28(13-18-32-19-14-28)25-9-2-1-3-10-25)30-16-5-6-22(12-17-30)20-24-8-4-7-23-11-15-29-21-26(23)24/h1-4,7-11,15,21-22H,5-6,12-14,16-20H2
InChIKeyHMJDSUJETNCWQX-UHFFFAOYSA-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 [4-(isoquinolin-8-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

[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 132779737
[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129459960
[4-[4-(isoquinolin-8-ylmethyl)azepane-1-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
CID 132767826
[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 125004099
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439
[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 110148562
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 124946519
[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 155800929
(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-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084

Frequently Asked Questions

What is the IUPAC name of [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone (CID 110149312) is [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1CCCC(Cc2cccc3ccncc23)CC1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is HMJDSUJETNCWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-27(28(13-18-32-19-14-28)25-9-2-1-3-10-25)30-16-5-6-22(12-17-30)20-24-8-4-7-23-11-15-29-21-26(23)24/h1-4,7-11,15,21-22H,5-6,12-14,16-20H2.
What are the key properties of [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone?
[4-(isoquinolin-8-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 [4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 110149312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).