1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

C23H29N3O3 — CID 110252415

IUPAC1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(C)=O)CC(Cc3ccccn3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-18(27)25-13-14-26(17-20(16-25)15-21-5-3-4-12-24-21)23(28)11-8-19-6-9-22(29-2)10-7-19/h3-7,9-10,12,20H,8,11,13-17H2,1-2H3
InChIKeyBIYPWMWCTXPYES-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 110252415) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID110252415
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(C)=O)CC(Cc3ccccn3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-18(27)25-13-14-26(17-20(16-25)15-21-5-3-4-12-24-21)23(28)11-8-19-6-9-22(29-2)10-7-19/h3-7,9-10,12,20H,8,11,13-17H2,1-2H3
InChIKeyBIYPWMWCTXPYES-UHFFFAOYSA-N
XLogP2.57
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95813828
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365
1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815509
2-(4-methoxyphenoxy)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 125014143
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815426
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[(3R)-3-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 124960055
3-methoxy-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 110270825
3-methoxy-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 95845204

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 110252415) is 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(C(C)=O)CC(Cc3ccccn3)C2)cc1.
What is the InChIKey of 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is BIYPWMWCTXPYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18(27)25-13-14-26(17-20(16-25)15-21-5-3-4-12-24-21)23(28)11-8-19-6-9-22(29-2)10-7-19/h3-7,9-10,12,20H,8,11,13-17H2,1-2H3.
What are the key properties of 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 395.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110252415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).