[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone

C27H28N4O3 — CID 110149993

IUPAC[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCCC(Cc2ccc3cnccc3c2)CC1
InChIInChI=1S/C27H28N4O3/c1-19-25(30-34-29-19)18-33-26-7-3-2-6-24(26)27(32)31-13-4-5-20(11-14-31)15-21-8-9-23-17-28-12-10-22(23)16-21/h2-3,6-10,12,16-17,20H,4-5,11,13-15,18H2,1H3
InChIKeyRUKONMHEMSYWSG-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.99
Rot. Bonds6

About [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone

[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone (PubChem CID 110149993) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
PubChem CID110149993
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCCC(Cc2ccc3cnccc3c2)CC1
InChIInChI=1S/C27H28N4O3/c1-19-25(30-34-29-19)18-33-26-7-3-2-6-24(26)27(32)31-13-4-5-20(11-14-31)15-21-8-9-23-17-28-12-10-22(23)16-21/h2-3,6-10,12,16-17,20H,4-5,11,13-15,18H2,1H3
InChIKeyRUKONMHEMSYWSG-UHFFFAOYSA-N
XLogP4.99
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone with MolForge

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Related Compounds

[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
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(3R)-3-(6-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455476
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129456202
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 124950243
[2-[[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 163339997
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 129456252
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
N,N-dimethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151952
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125003610

Frequently Asked Questions

What is the IUPAC name of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
The IUPAC name of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone (CID 110149993) is [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
The canonical SMILES for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone is Cc1nonc1COc1ccccc1C(=O)N1CCCC(Cc2ccc3cnccc3c2)CC1.
What is the InChIKey of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
The InChIKey is RUKONMHEMSYWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19-25(30-34-29-19)18-33-26-7-3-2-6-24(26)27(32)31-13-4-5-20(11-14-31)15-21-8-9-23-17-28-12-10-22(23)16-21/h2-3,6-10,12,16-17,20H,4-5,11,13-15,18H2,1H3.
What are the key properties of [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone?
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone has a molecular weight of 456.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 110149993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).