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

C19H17BrFNO2 — CID 154714289

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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