6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one

C17H23F2N3O — CID 171568980

IUPAC6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC(C)(N1CCCC3(C1)CC3(F)F)CC2
InChIInChI=1S/C17H23F2N3O/c1-11-20-13-4-6-15(2,8-12(13)14(23)21-11)22-7-3-5-16(10-22)9-17(16,18)19/h3-10H2,1-2H3,(H,20,21,23)
InChIKeyALYQVVRMHHOCLT-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.45
Rot. Bonds1

About 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one

6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one (PubChem CID 171568980) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one
PubChem CID171568980
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC(C)(N1CCCC3(C1)CC3(F)F)CC2
InChIInChI=1S/C17H23F2N3O/c1-11-20-13-4-6-15(2,8-12(13)14(23)21-11)22-7-3-5-16(10-22)9-17(16,18)19/h3-10H2,1-2H3,(H,20,21,23)
InChIKeyALYQVVRMHHOCLT-UHFFFAOYSA-N
XLogP2.45
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one (CID 171568980) is 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one is Cc1nc2c(c(=O)[nH]1)CC(C)(N1CCCC3(C1)CC3(F)F)CC2.
What is the InChIKey of 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one?
The InChIKey is ALYQVVRMHHOCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-11-20-13-4-6-15(2,8-12(13)14(23)21-11)22-7-3-5-16(10-22)9-17(16,18)19/h3-10H2,1-2H3,(H,20,21,23).
What are the key properties of 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one?
6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one has a molecular weight of 323.39 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-2,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 171568980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).