1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol

C12H15F2N3O3S — CID 168954115

IUPAC1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol
SMILESCS(=O)(=O)c1nc(N2CC(O)C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C12H15F2N3O3S/c1-21(19,20)11-15-9-8(3-2-4-12(9,13)14)10(16-11)17-5-7(18)6-17/h7,18H,2-6H2,1H3
InChIKeyBXZKSKCAWGMKEQ-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.49
Rot. Bonds2

About 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol

1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol (PubChem CID 168954115) has the molecular formula C12H15F2N3O3S and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol.

Molecular Properties

Compound Name1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol
PubChem CID168954115
Molecular FormulaC12H15F2N3O3S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol
SMILESCS(=O)(=O)c1nc(N2CC(O)C2)c2c(n1)C(F)(F)CCC2
InChIInChI=1S/C12H15F2N3O3S/c1-21(19,20)11-15-9-8(3-2-4-12(9,13)14)10(16-11)17-5-7(18)6-17/h7,18H,2-6H2,1H3
InChIKeyBXZKSKCAWGMKEQ-UHFFFAOYSA-N
XLogP0.49
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol?
The IUPAC name of 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol (CID 168954115) is 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol.
What is the SMILES notation for 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol?
The canonical SMILES for 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol is CS(=O)(=O)c1nc(N2CC(O)C2)c2c(n1)C(F)(F)CCC2.
What is the InChIKey of 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol?
The InChIKey is BXZKSKCAWGMKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3S/c1-21(19,20)11-15-9-8(3-2-4-12(9,13)14)10(16-11)17-5-7(18)6-17/h7,18H,2-6H2,1H3.
What are the key properties of 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol?
1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol has a molecular weight of 319.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-ol is sourced from PubChem (CID 168954115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).