2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

C24H33Cl2N5O3 — CID 155818384

IUPAC2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESCC(=O)N1CCCN(C2CCC3NCN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)C3C2)CC1
InChIInChI=1S/C24H33Cl2N5O3/c1-16(32)29-7-2-8-30(10-9-29)18-4-6-22-19(12-18)24(34)31(15-28-22)14-23(33)27-13-17-3-5-20(25)21(26)11-17/h3,5,11,18-19,22,28H,2,4,6-10,12-15H2,1H3,(H,27,33)
InChIKeyXOJLODHDXUBCKB-UHFFFAOYSA-N
MW510.47 g/mol
LogP2.09
Rot. Bonds5

About 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 155818384) has the molecular formula C24H33Cl2N5O3 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID155818384
Molecular FormulaC24H33Cl2N5O3
Molecular Weight510.47 g/mol
Exact Mass509.20
IUPAC Name2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESCC(=O)N1CCCN(C2CCC3NCN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)C3C2)CC1
InChIInChI=1S/C24H33Cl2N5O3/c1-16(32)29-7-2-8-30(10-9-29)18-4-6-22-19(12-18)24(34)31(15-28-22)14-23(33)27-13-17-3-5-20(25)21(26)11-17/h3,5,11,18-19,22,28H,2,4,6-10,12-15H2,1H3,(H,27,33)
InChIKeyXOJLODHDXUBCKB-UHFFFAOYSA-N
XLogP2.09
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818326
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 155818270
2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818357
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-cyano-3-fluorophenyl)methyl]acetamide
CID 155818288
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(2-chloro-4-cyanophenyl)methyl]acetamide
CID 155818289
2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 155818427
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide;ethane
CID 156797994
N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-methoxypropanoyl)piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
CID 155818437
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
2-[6-(4-cyclopentylsulfonylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 122603687

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 155818384) is 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is CC(=O)N1CCCN(C2CCC3NCN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)C3C2)CC1.
What is the InChIKey of 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is XOJLODHDXUBCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N5O3/c1-16(32)29-7-2-8-30(10-9-29)18-4-6-22-19(12-18)24(34)31(15-28-22)14-23(33)27-13-17-3-5-20(25)21(26)11-17/h3,5,11,18-19,22,28H,2,4,6-10,12-15H2,1H3,(H,27,33).
What are the key properties of 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 510.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 155818384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).