1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C20H24ClN3O — CID 95815349

IUPAC1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(Cl)cc2)C[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C20H24ClN3O/c1-16(25)24-11-10-23(13-17-5-7-19(21)8-6-17)14-18(15-24)12-20-4-2-3-9-22-20/h2-9,18H,10-15H2,1H3/t18-/m1/s1
InChIKeyCAWJNYJIIGRYBG-GOSISDBHSA-N
MW357.88 g/mol
LogP3.26
Rot. Bonds4

About 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 95815349) has the molecular formula C20H24ClN3O and a molecular weight of 357.88 g/mol. Its IUPAC name is 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID95815349
Molecular FormulaC20H24ClN3O
Molecular Weight357.88 g/mol
Exact Mass357.16
IUPAC Name1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(Cl)cc2)C[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C20H24ClN3O/c1-16(25)24-11-10-23(13-17-5-7-19(21)8-6-17)14-18(15-24)12-20-4-2-3-9-22-20/h2-9,18H,10-15H2,1H3/t18-/m1/s1
InChIKeyCAWJNYJIIGRYBG-GOSISDBHSA-N
XLogP3.26
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815509
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110253285
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815355
1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95813828
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
1-[4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 110253272
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415
1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 95815330
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110253274
(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92620963
3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 56746231
(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125016191

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 95815349) is 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(Cl)cc2)C[C@@H](Cc2ccccn2)C1.
What is the InChIKey of 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CAWJNYJIIGRYBG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-16(25)24-11-10-23(13-17-5-7-19(21)8-6-17)14-18(15-24)12-20-4-2-3-9-22-20/h2-9,18H,10-15H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 357.88 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95815349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).