(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine

C19H17BrFNO2 — CID 154714289

IUPAC(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
SMILESCC1(C)Oc2ccc(Br)cc2[C@H]2OC(c3ccccc3)=NC[C@]21F
InChIInChI=1S/C19H17BrFNO2/c1-18(2)19(21)11-22-17(12-6-4-3-5-7-12)23-16(19)14-10-13(20)8-9-15(14)24-18/h3-10,16H,11H2,1-2H3/t16-,19+/m1/s1
InChIKeySMCQBTNSFAXGRN-APWZRJJASA-N
MW390.25 g/mol
LogP4.85
Rot. Bonds1

About (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine

(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine (PubChem CID 154714289) has the molecular formula C19H17BrFNO2 and a molecular weight of 390.25 g/mol. Its IUPAC name is (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
PubChem CID154714289
Molecular FormulaC19H17BrFNO2
Molecular Weight390.25 g/mol
Exact Mass389.04
IUPAC Name(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
SMILESCC1(C)Oc2ccc(Br)cc2[C@H]2OC(c3ccccc3)=NC[C@]21F
InChIInChI=1S/C19H17BrFNO2/c1-18(2)19(21)11-22-17(12-6-4-3-5-7-12)23-16(19)14-10-13(20)8-9-15(14)24-18/h3-10,16H,11H2,1-2H3/t16-,19+/m1/s1
InChIKeySMCQBTNSFAXGRN-APWZRJJASA-N
XLogP4.85
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine with MolForge

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Related Compounds

(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 134959922
(4aR,10bR)-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 154714279
(4aS,10bR)-4a-fluoro-5,5,9-trimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714287
(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714291
(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
7'-Bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
CID 67382599
(6S)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
CID 67382701
(6R)-7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
CID 67382897
CID 71077758
CID 71077758
(4R)-6-bromo-5',5'-difluorospiro[2,3-dihydrochromene-4,6'-4H-1,3-oxazine]-2'-amine
CID 71077770

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The IUPAC name of (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine (CID 154714289) is (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine.
What is the SMILES notation for (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The canonical SMILES for (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine is CC1(C)Oc2ccc(Br)cc2[C@H]2OC(c3ccccc3)=NC[C@]21F.
What is the InChIKey of (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The InChIKey is SMCQBTNSFAXGRN-APWZRJJASA-N. The full InChI is InChI=1S/C19H17BrFNO2/c1-18(2)19(21)11-22-17(12-6-4-3-5-7-12)23-16(19)14-10-13(20)8-9-15(14)24-18/h3-10,16H,11H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine has a molecular weight of 390.25 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine is sourced from PubChem (CID 154714289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).