(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

C22H21F5N4O2 — CID 165124102

IUPAC(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(NC3CNC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C22H21F5N4O2/c1-10-4-14-13(2-3-17-20(14)33-21(32)30-17)19(31(10)9-22(25,26)27)18-15(23)5-11(6-16(18)24)29-12-7-28-8-12/h2-3,5-6,10,12,19,28-29H,4,7-9H2,1H3,(H,30,32)/t10-,19+/m1/s1
InChIKeyMUGHAIJONDZTLK-DGIBIBHMSA-N
MW468.43 g/mol
LogP3.68
Rot. Bonds4

About (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (PubChem CID 165124102) has the molecular formula C22H21F5N4O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.

Molecular Properties

Compound Name(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
PubChem CID165124102
Molecular FormulaC22H21F5N4O2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(NC3CNC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C22H21F5N4O2/c1-10-4-14-13(2-3-17-20(14)33-21(32)30-17)19(31(10)9-22(25,26)27)18-15(23)5-11(6-16(18)24)29-12-7-28-8-12/h2-3,5-6,10,12,19,28-29H,4,7-9H2,1H3,(H,30,32)/t10-,19+/m1/s1
InChIKeyMUGHAIJONDZTLK-DGIBIBHMSA-N
XLogP3.68
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The IUPAC name of (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (CID 165124102) is (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.
What is the SMILES notation for (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The canonical SMILES for (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is C[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(NC3CNC3)cc2F)N1CC(F)(F)F.
What is the InChIKey of (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The InChIKey is MUGHAIJONDZTLK-DGIBIBHMSA-N. The full InChI is InChI=1S/C22H21F5N4O2/c1-10-4-14-13(2-3-17-20(14)33-21(32)30-17)19(31(10)9-22(25,26)27)18-15(23)5-11(6-16(18)24)29-12-7-28-8-12/h2-3,5-6,10,12,19,28-29H,4,7-9H2,1H3,(H,30,32)/t10-,19+/m1/s1.
What are the key properties of (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one has a molecular weight of 468.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is sourced from PubChem (CID 165124102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).