[4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone

C28H27Cl2N3O — CID 141286572

IUPAC[4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CC=Cc3ccccc32)cc1)N1CCCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C28H27Cl2N3O/c29-25-9-3-7-23(27(25)30)20-31-15-5-16-32(19-18-31)28(34)22-11-13-24(14-12-22)33-17-4-8-21-6-1-2-10-26(21)33/h1-4,6-14H,5,15-20H2
InChIKeyGFWLNIZOFPJHGB-UHFFFAOYSA-N
MW492.45 g/mol
LogP6.51
Rot. Bonds4

About [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone

[4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone (PubChem CID 141286572) has the molecular formula C28H27Cl2N3O and a molecular weight of 492.45 g/mol. Its IUPAC name is [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone
PubChem CID141286572
Molecular FormulaC28H27Cl2N3O
Molecular Weight492.45 g/mol
Exact Mass491.15
IUPAC Name[4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CC=Cc3ccccc32)cc1)N1CCCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C28H27Cl2N3O/c29-25-9-3-7-23(27(25)30)20-31-15-5-16-32(19-18-31)28(34)22-11-13-24(14-12-22)33-17-4-8-21-6-1-2-10-26(21)33/h1-4,6-14H,5,15-20H2
InChIKeyGFWLNIZOFPJHGB-UHFFFAOYSA-N
XLogP6.51
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone with MolForge

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Related Compounds

3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one
CID 141286592
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
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(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
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CID 131042479
N-[5-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]acetamide
CID 86903584
[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(methylamino)phenyl]methanone
CID 129043182
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 19294950
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 86903574

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone?
The IUPAC name of [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone (CID 141286572) is [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone?
The canonical SMILES for [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone is O=C(c1ccc(N2CC=Cc3ccccc32)cc1)N1CCCN(Cc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone?
The InChIKey is GFWLNIZOFPJHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O/c29-25-9-3-7-23(27(25)30)20-31-15-5-16-32(19-18-31)28(34)22-11-13-24(14-12-22)33-17-4-8-21-6-1-2-10-26(21)33/h1-4,6-14H,5,15-20H2.
What are the key properties of [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone?
[4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone has a molecular weight of 492.45 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone is sourced from PubChem (CID 141286572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).