2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

C30H31F3N4O3 — CID 135352374

IUPAC2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](Cn2c(-c3ccc(OCCF)cc3F)nc3ccc(Oc4ccc(F)cn4)cc3c2=O)C1
InChIInChI=1S/C30H31F3N4O3/c1-19(2)36-12-3-4-20(17-36)18-37-29(24-8-6-22(15-26(24)33)39-13-11-31)35-27-9-7-23(14-25(27)30(37)38)40-28-10-5-21(32)16-34-28/h5-10,14-16,19-20H,3-4,11-13,17-18H2,1-2H3/t20-/m0/s1
InChIKeyOITUFNDLJIINDR-FQEVSTJZSA-N
MW552.60 g/mol
LogP6.00
Rot. Bonds9

About 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 135352374) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID135352374
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](Cn2c(-c3ccc(OCCF)cc3F)nc3ccc(Oc4ccc(F)cn4)cc3c2=O)C1
InChIInChI=1S/C30H31F3N4O3/c1-19(2)36-12-3-4-20(17-36)18-37-29(24-8-6-22(15-26(24)33)39-13-11-31)35-27-9-7-23(14-25(27)30(37)38)40-28-10-5-21(32)16-34-28/h5-10,14-16,19-20H,3-4,11-13,17-18H2,1-2H3/t20-/m0/s1
InChIKeyOITUFNDLJIINDR-FQEVSTJZSA-N
XLogP6.00
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

6-(1,3-benzothiazol-6-yloxy)-3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one;3-[[(3S)-1-(2-(18F)fluoroethyl)piperidin-3-yl]methyl]-6-(4-methylphenoxy)-2-(2-methylphenyl)quinazolin-4-one;2-[2-fluoro-4-(2-(18F)fluoroethoxy)phenyl]-6-(4-methylphenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 163777443
3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
CID 143175272
6-(2-fluorophenoxy)-2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143174930
6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 57345597
6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 11604467
6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143174780
6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175311
6-(5-fluoroquinolin-8-yl)oxy-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 57394797
2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one
CID 143174829
2-ethyl-6-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175024
tert-butyl 3-[[6-(4-fluorophenoxy)-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 23631025
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175138

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 135352374) is 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CC(C)N1CCC[C@H](Cn2c(-c3ccc(OCCF)cc3F)nc3ccc(Oc4ccc(F)cn4)cc3c2=O)C1.
What is the InChIKey of 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is OITUFNDLJIINDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-19(2)36-12-3-4-20(17-36)18-37-29(24-8-6-22(15-26(24)33)39-13-11-31)35-27-9-7-23(14-25(27)30(37)38)40-28-10-5-21(32)16-34-28/h5-10,14-16,19-20H,3-4,11-13,17-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 552.60 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 135352374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).