(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone

C29H34N2O2 — CID 155986484

IUPAC(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCC(Cc2ccc3cnccc3c2)CC1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C29H34N2O2/c32-28(29(12-17-33-18-13-29)21-24-5-2-1-3-6-24)31-15-4-7-23(11-16-31)19-25-8-9-27-22-30-14-10-26(27)20-25/h1-3,5-6,8-10,14,20,22-23H,4,7,11-13,15-19,21H2
InChIKeyUECFTLMOZMTPMQ-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.45
Rot. Bonds5

About (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone

(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone (PubChem CID 155986484) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
PubChem CID155986484
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCC(Cc2ccc3cnccc3c2)CC1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C29H34N2O2/c32-28(29(12-17-33-18-13-29)21-24-5-2-1-3-6-24)31-15-4-7-23(11-16-31)19-25-8-9-27-22-30-14-10-26(27)20-25/h1-3,5-6,8-10,14,20,22-23H,4,7,11-13,15-19,21H2
InChIKeyUECFTLMOZMTPMQ-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-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone with MolForge

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Related Compounds

[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 155984339
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 110098883
[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124988569
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687
(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150108
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 110149993
methyl 1-[4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carbonyl]piperidine-4-carboxylate
CID 110082822

Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone (CID 155986484) is (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone is O=C(N1CCCC(Cc2ccc3cnccc3c2)CC1)C1(Cc2ccccc2)CCOCC1.
What is the InChIKey of (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone?
The InChIKey is UECFTLMOZMTPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c32-28(29(12-17-33-18-13-29)21-24-5-2-1-3-6-24)31-15-4-7-23(11-16-31)19-25-8-9-27-22-30-14-10-26(27)20-25/h1-3,5-6,8-10,14,20,22-23H,4,7,11-13,15-19,21H2.
What are the key properties of (4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone?
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-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-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155986484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).