(3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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

C24H31F3N2O2 — CID 170611587

IUPAC(3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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
SMILESC=CC[C@@H]1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)CC[C@@]23OC[C@H](C(C)C)N3C1=O
InChIInChI=1S/C24H31F3N2O2/c1-4-5-18-12-20-14-28(13-17-6-8-19(9-7-17)24(25,26)27)11-10-23(20)29(22(18)30)21(15-31-23)16(2)3/h4,6-9,16,18,20-21H,1,5,10-15H2,2-3H3/t18-,20-,21-,23-/m1/s1
InChIKeyUIECTSDWTXMUQQ-KTDPBYDISA-N
MW436.52 g/mol
LogP4.70
Rot. Bonds5

About (3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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)-3-propan-2-yl-6-prop-2-enyl-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 170611587) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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)-3-propan-2-yl-6-prop-2-enyl-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 CID170611587
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name(3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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
SMILESC=CC[C@@H]1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)CC[C@@]23OC[C@H](C(C)C)N3C1=O
InChIInChI=1S/C24H31F3N2O2/c1-4-5-18-12-20-14-28(13-17-6-8-19(9-7-17)24(25,26)27)11-10-23(20)29(22(18)30)21(15-31-23)16(2)3/h4,6-9,16,18,20-21H,1,5,10-15H2,2-3H3/t18-,20-,21-,23-/m1/s1
InChIKeyUIECTSDWTXMUQQ-KTDPBYDISA-N
XLogP4.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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)-3-propan-2-yl-6-prop-2-enyl-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)-3-propan-2-yl-6-prop-2-enyl-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 170611587) is (3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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)-3-propan-2-yl-6-prop-2-enyl-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)-3-propan-2-yl-6-prop-2-enyl-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 C=CC[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)-3-propan-2-yl-6-prop-2-enyl-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 UIECTSDWTXMUQQ-KTDPBYDISA-N. The full InChI is InChI=1S/C24H31F3N2O2/c1-4-5-18-12-20-14-28(13-17-6-8-19(9-7-17)24(25,26)27)11-10-23(20)29(22(18)30)21(15-31-23)16(2)3/h4,6-9,16,18,20-21H,1,5,10-15H2,2-3H3/t18-,20-,21-,23-/m1/s1.
What are the key properties of (3S,6R,7aR,11aR)-3-propan-2-yl-6-prop-2-enyl-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)-3-propan-2-yl-6-prop-2-enyl-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 436.52 g/mol, XLogP of 4.70, 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)-3-propan-2-yl-6-prop-2-enyl-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 170611587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).