[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone

C23H25N3O2 — CID 30953204

IUPAC[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C23H25N3O2/c1-28-20-10-7-18(8-11-20)17-25-13-4-14-26(16-15-25)23(27)22-12-9-19-5-2-3-6-21(19)24-22/h2-3,5-12H,4,13-17H2,1H3
InChIKeyCZPGWBIWIONWAR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.59
Rot. Bonds4

About [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone (PubChem CID 30953204) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
PubChem CID30953204
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C23H25N3O2/c1-28-20-10-7-18(8-11-20)17-25-13-4-14-26(16-15-25)23(27)22-12-9-19-5-2-3-6-21(19)24-22/h2-3,5-12H,4,13-17H2,1H3
InChIKeyCZPGWBIWIONWAR-UHFFFAOYSA-N
XLogP3.59
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9109587
quinolin-2-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 23045035
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
CID 51122068
[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 24620150
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
1-[4-[[4-methoxy-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone
CID 28733648
[4-(3-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 2023384
(4-chloro-1H-pyrrol-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810863
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone (CID 30953204) is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone is COc1ccc(CN2CCCN(C(=O)c3ccc4ccccc4n3)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone?
The InChIKey is CZPGWBIWIONWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-28-20-10-7-18(8-11-20)17-25-13-4-14-26(16-15-25)23(27)22-12-9-19-5-2-3-6-21(19)24-22/h2-3,5-12H,4,13-17H2,1H3.
What are the key properties of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone?
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone has a molecular weight of 375.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 30953204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).