3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile

C24H19F2N3O4 — CID 166168336

IUPAC3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1c(F)ccc(F)c1Oc1ccc2ncn([C@H]3COC4(CCC(=O)CC4)C3)c(=O)c2c1
InChIInChI=1S/C24H19F2N3O4/c25-19-2-3-20(26)22(18(19)11-27)33-16-1-4-21-17(9-16)23(31)29(13-28-21)14-10-24(32-12-14)7-5-15(30)6-8-24/h1-4,9,13-14H,5-8,10,12H2/t14-/m1/s1
InChIKeyBEEULUNEXZOKDL-CQSZACIVSA-N
MW451.43 g/mol
LogP4.18
Rot. Bonds3

About 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile

3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile (PubChem CID 166168336) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile
PubChem CID166168336
Molecular FormulaC24H19F2N3O4
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1c(F)ccc(F)c1Oc1ccc2ncn([C@H]3COC4(CCC(=O)CC4)C3)c(=O)c2c1
InChIInChI=1S/C24H19F2N3O4/c25-19-2-3-20(26)22(18(19)11-27)33-16-1-4-21-17(9-16)23(31)29(13-28-21)14-10-24(32-12-14)7-5-15(30)6-8-24/h1-4,9,13-14H,5-8,10,12H2/t14-/m1/s1
InChIKeyBEEULUNEXZOKDL-CQSZACIVSA-N
XLogP4.18
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile?
The IUPAC name of 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile (CID 166168336) is 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile.
What is the SMILES notation for 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile?
The canonical SMILES for 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile is N#Cc1c(F)ccc(F)c1Oc1ccc2ncn([C@H]3COC4(CCC(=O)CC4)C3)c(=O)c2c1.
What is the InChIKey of 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile?
The InChIKey is BEEULUNEXZOKDL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c25-19-2-3-20(26)22(18(19)11-27)33-16-1-4-21-17(9-16)23(31)29(13-28-21)14-10-24(32-12-14)7-5-15(30)6-8-24/h1-4,9,13-14H,5-8,10,12H2/t14-/m1/s1.
What are the key properties of 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile?
3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile has a molecular weight of 451.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-[4-oxo-3-[(3R)-8-oxo-1-oxaspiro[4.5]decan-3-yl]quinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 166168336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).