(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one

C27H31F2NO3 — CID 176513842

IUPAC(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
SMILESCC(C)[C@H]1CO[C@]23CC[C@H](OC(c4ccc(F)cc4)c4ccc(F)cc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C27H31F2NO3/c1-17(2)24-16-32-27-14-13-23(15-20(27)7-12-25(31)30(24)27)33-26(18-3-8-21(28)9-4-18)19-5-10-22(29)11-6-19/h3-6,8-11,17,20,23-24,26H,7,12-16H2,1-2H3/t20-,23+,24-,27-/m1/s1
InChIKeySCBCBJXUHBLXPW-WJKQRCEYSA-N
MW455.55 g/mol
LogP5.61
Rot. Bonds5

About (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one

(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one (PubChem CID 176513842) has the molecular formula C27H31F2NO3 and a molecular weight of 455.55 g/mol. Its IUPAC name is (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one.

Molecular Properties

Compound Name(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
PubChem CID176513842
Molecular FormulaC27H31F2NO3
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
SMILESCC(C)[C@H]1CO[C@]23CC[C@H](OC(c4ccc(F)cc4)c4ccc(F)cc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C27H31F2NO3/c1-17(2)24-16-32-27-14-13-23(15-20(27)7-12-25(31)30(24)27)33-26(18-3-8-21(28)9-4-18)19-5-10-22(29)11-6-19/h3-6,8-11,17,20,23-24,26H,7,12-16H2,1-2H3/t20-,23+,24-,27-/m1/s1
InChIKeySCBCBJXUHBLXPW-WJKQRCEYSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one with MolForge

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Related Compounds

(3S,7aR,9S,11aR)-9-[bis[4-(trifluoromethyl)phenyl]methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387510
(3S,7aR,9S,11aR)-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methoxy]-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387555
(3S,7aR,9R,11aR)-9-[bis[4-(trifluoromethyl)phenyl]methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387573
(3S,7aR,9R,11aR)-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methoxy]-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387584
(3S,7aR,9R,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176514046
(3S,8aS)-8a-(4-fluoro-phenyl)-3-phenyl-hexahydro-oxazolo[3,2-a]pyridin-5-one
CID 58110194
(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 89135459
(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-methoxy-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 89135491
(1S,9R)-9-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-10-(4-fluorophenyl)-3-methyl-2-oxa-7-azatricyclo[5.3.0.01,3]decan-6-one
CID 143583295
(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one
CID 177058007
(3R,6R,8S,8aR)-6-benzyl-8-ethyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11582313
(3S,7aR,9R,11aR)-9-[bis(4-chlorophenyl)methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176513952

Frequently Asked Questions

What is the IUPAC name of (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
The IUPAC name of (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one (CID 176513842) is (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one.
What is the SMILES notation for (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
The canonical SMILES for (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one is CC(C)[C@H]1CO[C@]23CC[C@H](OC(c4ccc(F)cc4)c4ccc(F)cc4)C[C@H]2CCC(=O)N13.
What is the InChIKey of (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
The InChIKey is SCBCBJXUHBLXPW-WJKQRCEYSA-N. The full InChI is InChI=1S/C27H31F2NO3/c1-17(2)24-16-32-27-14-13-23(15-20(27)7-12-25(31)30(24)27)33-26(18-3-8-21(28)9-4-18)19-5-10-22(29)11-6-19/h3-6,8-11,17,20,23-24,26H,7,12-16H2,1-2H3/t20-,23+,24-,27-/m1/s1.
What are the key properties of (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one has a molecular weight of 455.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one is sourced from PubChem (CID 176513842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).