[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C27H28N4O2 — CID 110149173

IUPAC[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOCC(Cc4cncc5ccccc45)C3)c2)n1
InChIInChI=1S/C27H28N4O2/c1-19-12-20(2)31(29-19)25-8-5-7-22(14-25)27(32)30-10-11-33-18-21(17-30)13-24-16-28-15-23-6-3-4-9-26(23)24/h3-9,12,14-16,21H,10-11,13,17-18H2,1-2H3
InChIKeyBFZRHALUJORIND-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.37
Rot. Bonds4

About [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 110149173) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID110149173
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOCC(Cc4cncc5ccccc45)C3)c2)n1
InChIInChI=1S/C27H28N4O2/c1-19-12-20(2)31(29-19)25-8-5-7-22(14-25)27(32)30-10-11-33-18-21(17-30)13-24-16-28-15-23-6-3-4-9-26(23)24/h3-9,12,14-16,21H,10-11,13,17-18H2,1-2H3
InChIKeyBFZRHALUJORIND-UHFFFAOYSA-N
XLogP4.37
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125013181
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124961912
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
CID 129456285
2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
CID 124959831
[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 110150505
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(3S,4R)-3-hydroxy-4-phenylpiperidin-1-yl]methanone
CID 162638355
1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 124960343
[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773372
[3-(isoquinolin-4-ylmethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 118740162
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 110149173) is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C)n(-c2cccc(C(=O)N3CCOCC(Cc4cncc5ccccc45)C3)c2)n1.
What is the InChIKey of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is BFZRHALUJORIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19-12-20(2)31(29-19)25-8-5-7-22(14-25)27(32)30-10-11-33-18-21(17-30)13-24-16-28-15-23-6-3-4-9-26(23)24/h3-9,12,14-16,21H,10-11,13,17-18H2,1-2H3.
What are the key properties of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110149173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).