(3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione

C21H25F3N2O3 — CID 170439619

IUPAC(3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione
SMILESCC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C(=O)[C@H]2CCC(=O)N13
InChIInChI=1S/C21H25F3N2O3/c1-13(2)17-12-29-20-9-10-25(19(28)16(20)7-8-18(27)26(17)20)11-14-3-5-15(6-4-14)21(22,23)24/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-,20-/m1/s1
InChIKeyXWTNGCUZQISTDB-MBOZVWFJSA-N
MW410.44 g/mol
LogP3.43
Rot. Bonds3

About (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione

(3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione (PubChem CID 170439619) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione.

Molecular Properties

Compound Name(3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione
PubChem CID170439619
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name(3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione
SMILESCC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C(=O)[C@H]2CCC(=O)N13
InChIInChI=1S/C21H25F3N2O3/c1-13(2)17-12-29-20-9-10-25(19(28)16(20)7-8-18(27)26(17)20)11-14-3-5-15(6-4-14)21(22,23)24/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-,20-/m1/s1
InChIKeyXWTNGCUZQISTDB-MBOZVWFJSA-N
XLogP3.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione?
The IUPAC name of (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione (CID 170439619) is (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione.
What is the SMILES notation for (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione?
The canonical SMILES for (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione is CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C(=O)[C@H]2CCC(=O)N13.
What is the InChIKey of (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione?
The InChIKey is XWTNGCUZQISTDB-MBOZVWFJSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-13(2)17-12-29-20-9-10-25(19(28)16(20)7-8-18(27)26(17)20)11-14-3-5-15(6-4-14)21(22,23)24/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-,20-/m1/s1.
What are the key properties of (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione?
(3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione has a molecular weight of 410.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j][1,6]naphthyridine-5,8-dione is sourced from PubChem (CID 170439619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).