(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one

C22H27F5N2O2 — CID 170439594

IUPAC(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
SMILESCC(C)[C@H]1CO[C@]23CCN(CC(F)(F)c4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C22H27F5N2O2/c1-14(2)18-12-31-21-9-10-28(11-17(21)7-8-19(30)29(18)21)13-20(23,24)15-3-5-16(6-4-15)22(25,26)27/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyODDDNOFTQJJLJZ-DBXWQHBBSA-N
MW446.46 g/mol
LogP4.49
Rot. Bonds4

About (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one

(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one (PubChem CID 170439594) has the molecular formula C22H27F5N2O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
PubChem CID170439594
Molecular FormulaC22H27F5N2O2
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
SMILESCC(C)[C@H]1CO[C@]23CCN(CC(F)(F)c4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C22H27F5N2O2/c1-14(2)18-12-31-21-9-10-28(11-17(21)7-8-19(30)29(18)21)13-20(23,24)15-3-5-16(6-4-15)22(25,26)27/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyODDDNOFTQJJLJZ-DBXWQHBBSA-N
XLogP4.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
The IUPAC name of (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one (CID 170439594) is (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one.
What is the SMILES notation for (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
The canonical SMILES for (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one is CC(C)[C@H]1CO[C@]23CCN(CC(F)(F)c4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13.
What is the InChIKey of (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
The InChIKey is ODDDNOFTQJJLJZ-DBXWQHBBSA-N. The full InChI is InChI=1S/C22H27F5N2O2/c1-14(2)18-12-31-21-9-10-28(11-17(21)7-8-19(30)29(18)21)13-20(23,24)15-3-5-16(6-4-15)22(25,26)27/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1.
What are the key properties of (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one has a molecular weight of 446.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one is sourced from PubChem (CID 170439594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).