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

C23H32FN5O3 — CID 155818274

IUPAC2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(F)cc4)C(=O)C3C2)CC1
InChIInChI=1S/C23H32FN5O3/c1-16(30)27-8-10-28(11-9-27)19-6-7-21-20(12-19)23(32)29(15-26-21)14-22(31)25-13-17-2-4-18(24)5-3-17/h2-5,19-21,26H,6-15H2,1H3,(H,25,31)
InChIKeyKNRYMKNVNYCMNW-UHFFFAOYSA-N
MW445.54 g/mol
LogP0.53
Rot. Bonds5

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

2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 155818274) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 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-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-fluorophenyl)methyl]acetamide
PubChem CID155818274
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(F)cc4)C(=O)C3C2)CC1
InChIInChI=1S/C23H32FN5O3/c1-16(30)27-8-10-28(11-9-27)19-6-7-21-20(12-19)23(32)29(15-26-21)14-22(31)25-13-17-2-4-18(24)5-3-17/h2-5,19-21,26H,6-15H2,1H3,(H,25,31)
InChIKeyKNRYMKNVNYCMNW-UHFFFAOYSA-N
XLogP0.53
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-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-fluorophenyl)methyl]acetamide (CID 155818274) is 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-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-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-fluorophenyl)methyl]acetamide is CC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(F)cc4)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-fluorophenyl)methyl]acetamide?
The InChIKey is KNRYMKNVNYCMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-16(30)27-8-10-28(11-9-27)19-6-7-21-20(12-19)23(32)29(15-26-21)14-22(31)25-13-17-2-4-18(24)5-3-17/h2-5,19-21,26H,6-15H2,1H3,(H,25,31).
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-fluorophenyl)methyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 445.54 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 155818274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).