(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine

C20H20FNO3 — CID 154714291

IUPAC(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
SMILESCOc1ccc(C2=NC[C@]3(F)[C@H](O2)c2ccccc2OC3(C)C)cc1
InChIInChI=1S/C20H20FNO3/c1-19(2)20(21)12-22-18(13-8-10-14(23-3)11-9-13)24-17(20)15-6-4-5-7-16(15)25-19/h4-11,17H,12H2,1-3H3/t17-,20+/m1/s1
InChIKeyLEACSLFFMXCELL-XLIONFOSSA-N
MW341.38 g/mol
LogP4.09
Rot. Bonds2

About (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine

(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine (PubChem CID 154714291) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
PubChem CID154714291
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
SMILESCOc1ccc(C2=NC[C@]3(F)[C@H](O2)c2ccccc2OC3(C)C)cc1
InChIInChI=1S/C20H20FNO3/c1-19(2)20(21)12-22-18(13-8-10-14(23-3)11-9-13)24-17(20)15-6-4-5-7-16(15)25-19/h4-11,17H,12H2,1-3H3/t17-,20+/m1/s1
InChIKeyLEACSLFFMXCELL-XLIONFOSSA-N
XLogP4.09
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Phenylchroman-6-yl)-4,5-dihydrooxazole
CID 5272652
2-(2,6-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-4a-(4-methoxyphenyl)-4H-benzo(e)(1,3)oxazine
CID 90831425
(4aR,10bR)-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 154714279
(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
CID 154714280
(4aS,10bR)-4a-fluoro-5,5,9-trimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714287
(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714288
(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714289
(5S)-5-fluoro-6-(4-methoxyphenyl)-2-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 154714726
(4aS,10bR)-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154715171
(4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 154715594
(4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 154715595
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylidene]methanamine
CID 2853506

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The IUPAC name of (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine (CID 154714291) is (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine.
What is the SMILES notation for (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The canonical SMILES for (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine is COc1ccc(C2=NC[C@]3(F)[C@H](O2)c2ccccc2OC3(C)C)cc1.
What is the InChIKey of (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The InChIKey is LEACSLFFMXCELL-XLIONFOSSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-19(2)20(21)12-22-18(13-8-10-14(23-3)11-9-13)24-17(20)15-6-4-5-7-16(15)25-19/h4-11,17H,12H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine has a molecular weight of 341.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine is sourced from PubChem (CID 154714291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).