1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone

C23H25N3O3 — CID 119416604

IUPAC1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCNCC3)c3ccccc3n2)cc1OC
InChIInChI=1S/C23H25N3O3/c1-28-21-9-8-16(14-22(21)29-2)20-15-18(17-6-3-4-7-19(17)25-20)23(27)26-12-5-10-24-11-13-26/h3-4,6-9,14-15,24H,5,10-13H2,1-2H3
InChIKeyHJWLHOYDZFSOSW-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.35
Rot. Bonds4

About 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone

1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 119416604) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
PubChem CID119416604
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCNCC3)c3ccccc3n2)cc1OC
InChIInChI=1S/C23H25N3O3/c1-28-21-9-8-16(14-22(21)29-2)20-15-18(17-6-3-4-7-19(17)25-20)23(27)26-12-5-10-24-11-13-26/h3-4,6-9,14-15,24H,5,10-13H2,1-2H3
InChIKeyHJWLHOYDZFSOSW-UHFFFAOYSA-N
XLogP3.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119415935
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4259485
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 4535152
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1022755
[2-(3-methoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 896066
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 143490050
cyclohexyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 23823125
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
N-[4-[4-(pyrrolidine-1-carbonyl)quinolin-2-yl]phenyl]acetamide
CID 50816149

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone (CID 119416604) is 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCCNCC3)c3ccccc3n2)cc1OC.
What is the InChIKey of 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is HJWLHOYDZFSOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-21-9-8-16(14-22(21)29-2)20-15-18(17-6-3-4-7-19(17)25-20)23(27)26-12-5-10-24-11-13-26/h3-4,6-9,14-15,24H,5,10-13H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone?
1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 391.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 119416604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).