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

C25H35F3N2O2 — CID 170611718

IUPAC(3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
SMILESCC(C)C[C@@H]1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)CC[C@@]23OC[C@H](C(C)C)N3C1=O
InChIInChI=1S/C25H35F3N2O2/c1-16(2)11-19-12-21-14-29(13-18-5-7-20(8-6-18)25(26,27)28)10-9-24(21)30(23(19)31)22(15-32-24)17(3)4/h5-8,16-17,19,21-22H,9-15H2,1-4H3/t19-,21-,22-,24-/m1/s1
InChIKeyFWQPOYLYVZGQMY-VDEHWKIFSA-N
MW452.56 g/mol
LogP5.17
Rot. Bonds5

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

(3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one (PubChem CID 170611718) has the molecular formula C25H35F3N2O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
PubChem CID170611718
Molecular FormulaC25H35F3N2O2
Molecular Weight452.56 g/mol
Exact Mass452.27
IUPAC Name(3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
SMILESCC(C)C[C@@H]1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)CC[C@@]23OC[C@H](C(C)C)N3C1=O
InChIInChI=1S/C25H35F3N2O2/c1-16(2)11-19-12-21-14-29(13-18-5-7-20(8-6-18)25(26,27)28)10-9-24(21)30(23(19)31)22(15-32-24)17(3)4/h5-8,16-17,19,21-22H,9-15H2,1-4H3/t19-,21-,22-,24-/m1/s1
InChIKeyFWQPOYLYVZGQMY-VDEHWKIFSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one (CID 170611718) is (3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one is CC(C)C[C@@H]1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)CC[C@@]23OC[C@H](C(C)C)N3C1=O.
What is the InChIKey of (3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
The InChIKey is FWQPOYLYVZGQMY-VDEHWKIFSA-N. The full InChI is InChI=1S/C25H35F3N2O2/c1-16(2)11-19-12-21-14-29(13-18-5-7-20(8-6-18)25(26,27)28)10-9-24(21)30(23(19)31)22(15-32-24)17(3)4/h5-8,16-17,19,21-22H,9-15H2,1-4H3/t19-,21-,22-,24-/m1/s1.
What are the key properties of (3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
(3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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 452.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aR,11aR)-6-(2-methylpropyl)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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 170611718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).