2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C25H27F3N4O2 — CID 165414526

IUPAC2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(-c4ccc(F)c(F)c4)cc3F)CC2)NC2CCCCC12
InChIInChI=1S/C25H27F3N4O2/c26-19-8-6-16(14-21(19)28)15-5-7-17(20(27)13-15)24(34)31-9-11-32(12-10-31)25-29-22-4-2-1-3-18(22)23(33)30-25/h5-8,13-14,18,22,25,29H,1-4,9-12H2,(H,30,33)
InChIKeyNCRTUHCUJFXIAE-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.09
Rot. Bonds3

About 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 165414526) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID165414526
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(-c4ccc(F)c(F)c4)cc3F)CC2)NC2CCCCC12
InChIInChI=1S/C25H27F3N4O2/c26-19-8-6-16(14-21(19)28)15-5-7-17(20(27)13-15)24(34)31-9-11-32(12-10-31)25-29-22-4-2-1-3-18(22)23(33)30-25/h5-8,13-14,18,22,25,29H,1-4,9-12H2,(H,30,33)
InChIKeyNCRTUHCUJFXIAE-UHFFFAOYSA-N
XLogP3.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 165414526) is 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(N2CCN(C(=O)c3ccc(-c4ccc(F)c(F)c4)cc3F)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is NCRTUHCUJFXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c26-19-8-6-16(14-21(19)28)15-5-7-17(20(27)13-15)24(34)31-9-11-32(12-10-31)25-29-22-4-2-1-3-18(22)23(33)30-25/h5-8,13-14,18,22,25,29H,1-4,9-12H2,(H,30,33).
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 472.51 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 165414526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).