4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C29H35FN6O2 — CID 73450885

IUPAC4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCC1=NNC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H35FN6O2/c30-22-12-10-21(11-13-22)20-35-28(38)24-8-4-5-9-25(24)36-26(31-32-29(35)36)14-15-27(37)34-18-16-33(17-19-34)23-6-2-1-3-7-23/h1-3,6-7,10-13,24-25,29,32H,4-5,8-9,14-20H2
InChIKeyHWBYWWRWJNBRDX-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.36
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 73450885) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID73450885
Molecular FormulaC29H35FN6O2
Molecular Weight518.64 g/mol
Exact Mass518.28
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=C(CCC1=NNC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H35FN6O2/c30-22-12-10-21(11-13-22)20-35-28(38)24-8-4-5-9-25(24)36-26(31-32-29(35)36)14-15-27(37)34-18-16-33(17-19-34)23-6-2-1-3-7-23/h1-3,6-7,10-13,24-25,29,32H,4-5,8-9,14-20H2
InChIKeyHWBYWWRWJNBRDX-UHFFFAOYSA-N
XLogP3.36
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 73450885) is 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(CCC1=NNC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HWBYWWRWJNBRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O2/c30-22-12-10-21(11-13-22)20-35-28(38)24-8-4-5-9-25(24)36-26(31-32-29(35)36)14-15-27(37)34-18-16-33(17-19-34)23-6-2-1-3-7-23/h1-3,6-7,10-13,24-25,29,32H,4-5,8-9,14-20H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 518.64 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 73450885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).