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

C24H31FN6O3 — CID 155818288

IUPAC2-[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
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C#N)c(F)c4)C(=O)C3C2)CC1
InChIInChI=1S/C24H31FN6O3/c1-16(32)29-6-8-30(9-7-29)19-4-5-22-20(11-19)24(34)31(15-28-22)14-23(33)27-13-17-2-3-18(12-26)21(25)10-17/h2-3,10,19-20,22,28H,4-9,11,13-15H2,1H3,(H,27,33)
InChIKeyKKOMMXMCBUBQNF-UHFFFAOYSA-N
MW470.55 g/mol
LogP0.40
Rot. Bonds5

About 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

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 (PubChem CID 155818288) has the molecular formula C24H31FN6O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155818288
Molecular FormulaC24H31FN6O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Name2-[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
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C#N)c(F)c4)C(=O)C3C2)CC1
InChIInChI=1S/C24H31FN6O3/c1-16(32)29-6-8-30(9-7-29)19-4-5-22-20(11-19)24(34)31(15-28-22)14-23(33)27-13-17-2-3-18(12-26)21(25)10-17/h2-3,10,19-20,22,28H,4-9,11,13-15H2,1H3,(H,27,33)
InChIKeyKKOMMXMCBUBQNF-UHFFFAOYSA-N
XLogP0.40
TPSA108.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C#N)c(F)c4)C(=O)C3C2)CC1.
What is the InChIKey of 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?
The InChIKey is KKOMMXMCBUBQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3/c1-16(32)29-6-8-30(9-7-29)19-4-5-22-20(11-19)24(34)31(15-28-22)14-23(33)27-13-17-2-3-18(12-26)21(25)10-17/h2-3,10,19-20,22,28H,4-9,11,13-15H2,1H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 470.55 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155818288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).