(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C53H83AlBr2F2N4O10 — CID 158496384

IUPAC(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCO.COc1c(Br)cc(F)cc1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.C[Al](C)C.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO)ON2Cc1cc(F)cc(Br)c1.C[C@@H]1[C@@H](N)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H36BrFN2O5.C14H15BrFNO4.C10H19N.CH4O.3CH3.Al/c1-12-17-7-15(25(17,3)4)8-19(12)28-24(32)22-21(13(2)31)20(11-30)34-29(22)10-14-6-16(27)9-18(26)23(14)33-5;1-7-12-11(6-18)21-17(13(12)14(19)20-7)5-8-2-9(15)4-10(16)3-8;1-6-8-4-7(5-9(6)11)10(8,2)3;1-2;;;;/h6,9,12-13,15,17,19-22,30-31H,7-8,10-11H2,1-5H3,(H,28,32);2-4,7,11-13,18H,5-6H2,1H3;6-9H,4-5,11H2,1-3H3;2H,1H3;3*1H3;/t12-,13-,15+,17-,19-,20-,21+,22-;7-,11-,12+,13-;6-,7+,8-,9-;;;;;/m000...../s1
InChIKeyPFYAPYMOVLRSIJ-FZOCIXKXSA-N
MW1161.05 g/mol
LogP7.88
Rot. Bonds10

About (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 158496384) has the molecular formula C53H83AlBr2F2N4O10 and a molecular weight of 1161.05 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID158496384
Molecular FormulaC53H83AlBr2F2N4O10
Molecular Weight1161.05 g/mol
Exact Mass1158.43
IUPAC Name(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCO.COc1c(Br)cc(F)cc1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.C[Al](C)C.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO)ON2Cc1cc(F)cc(Br)c1.C[C@@H]1[C@@H](N)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H36BrFN2O5.C14H15BrFNO4.C10H19N.CH4O.3CH3.Al/c1-12-17-7-15(25(17,3)4)8-19(12)28-24(32)22-21(13(2)31)20(11-30)34-29(22)10-14-6-16(27)9-18(26)23(14)33-5;1-7-12-11(6-18)21-17(13(12)14(19)20-7)5-8-2-9(15)4-10(16)3-8;1-6-8-4-7(5-9(6)11)10(8,2)3;1-2;;;;/h6,9,12-13,15,17,19-22,30-31H,7-8,10-11H2,1-5H3,(H,28,32);2-4,7,11-13,18H,5-6H2,1H3;6-9H,4-5,11H2,1-3H3;2H,1H3;3*1H3;/t12-,13-,15+,17-,19-,20-,21+,22-;7-,11-,12+,13-;6-,7+,8-,9-;;;;;/m000...../s1
InChIKeyPFYAPYMOVLRSIJ-FZOCIXKXSA-N
XLogP7.88
TPSA196.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.05
LogP ≤ 57.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 158496384) is (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is CO.COc1c(Br)cc(F)cc1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.C[Al](C)C.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO)ON2Cc1cc(F)cc(Br)c1.C[C@@H]1[C@@H](N)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is PFYAPYMOVLRSIJ-FZOCIXKXSA-N. The full InChI is InChI=1S/C25H36BrFN2O5.C14H15BrFNO4.C10H19N.CH4O.3CH3.Al/c1-12-17-7-15(25(17,3)4)8-19(12)28-24(32)22-21(13(2)31)20(11-30)34-29(22)10-14-6-16(27)9-18(26)23(14)33-5;1-7-12-11(6-18)21-17(13(12)14(19)20-7)5-8-2-9(15)4-10(16)3-8;1-6-8-4-7(5-9(6)11)10(8,2)3;1-2;;;;/h6,9,12-13,15,17,19-22,30-31H,7-8,10-11H2,1-5H3,(H,28,32);2-4,7,11-13,18H,5-6H2,1H3;6-9H,4-5,11H2,1-3H3;2H,1H3;3*1H3;/t12-,13-,15+,17-,19-,20-,21+,22-;7-,11-,12+,13-;6-,7+,8-,9-;;;;;/m000...../s1.
What are the key properties of (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 1161.05 g/mol, XLogP of 7.88, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methanol;trimethylalumane;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 158496384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).