6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine

C18H22FN5O3S — CID 167088716

IUPAC6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine
SMILESCC(C)c1noc2c(F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc3c12
InChIInChI=1S/C18H22FN5O3S/c1-10(2)15-14-16-11(8-13(19)17(14)27-23-15)9-20-18(22-16)21-12-4-6-24(7-5-12)28(3,25)26/h8-10,12H,4-7H2,1-3H3,(H,20,21,22)
InChIKeyDULGXBOFHQPIOB-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.87
Rot. Bonds4

About 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine

6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine (PubChem CID 167088716) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine
PubChem CID167088716
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine
SMILESCC(C)c1noc2c(F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc3c12
InChIInChI=1S/C18H22FN5O3S/c1-10(2)15-14-16-11(8-13(19)17(14)27-23-15)9-20-18(22-16)21-12-4-6-24(7-5-12)28(3,25)26/h8-10,12H,4-7H2,1-3H3,(H,20,21,22)
InChIKeyDULGXBOFHQPIOB-UHFFFAOYSA-N
XLogP2.87
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine?
The IUPAC name of 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine (CID 167088716) is 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine.
What is the SMILES notation for 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine?
The canonical SMILES for 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine is CC(C)c1noc2c(F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc3c12.
What is the InChIKey of 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine?
The InChIKey is DULGXBOFHQPIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-10(2)15-14-16-11(8-13(19)17(14)27-23-15)9-20-18(22-16)21-12-4-6-24(7-5-12)28(3,25)26/h8-10,12H,4-7H2,1-3H3,(H,20,21,22).
What are the key properties of 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine?
6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine has a molecular weight of 407.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine is sourced from PubChem (CID 167088716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).