(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine

C17H13BrFNO2 — CID 134959922

IUPAC(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
SMILESF[C@@]12CN=C(c3ccccc3)O[C@@H]1c1ccc(Br)cc1OC2
InChIInChI=1S/C17H13BrFNO2/c18-12-6-7-13-14(8-12)21-10-17(19)9-20-16(22-15(13)17)11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeyLQAYCSIJWGOZGO-NVXWUHKLSA-N
MW362.20 g/mol
LogP4.07
Rot. Bonds1

About (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine

(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine (PubChem CID 134959922) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
PubChem CID134959922
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
SMILESF[C@@]12CN=C(c3ccccc3)O[C@@H]1c1ccc(Br)cc1OC2
InChIInChI=1S/C17H13BrFNO2/c18-12-6-7-13-14(8-12)21-10-17(19)9-20-16(22-15(13)17)11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeyLQAYCSIJWGOZGO-NVXWUHKLSA-N
XLogP4.07
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,10bR)-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 154714279
(4aS,10bR)-9-bromo-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714289
(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
[3-[(4-Bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine
CID 65408075
(5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine
CID 46855410

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The IUPAC name of (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine (CID 134959922) is (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine.
What is the SMILES notation for (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The canonical SMILES for (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine is F[C@@]12CN=C(c3ccccc3)O[C@@H]1c1ccc(Br)cc1OC2.
What is the InChIKey of (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The InChIKey is LQAYCSIJWGOZGO-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c18-12-6-7-13-14(8-12)21-10-17(19)9-20-16(22-15(13)17)11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-,17-/m1/s1.
What are the key properties of (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine has a molecular weight of 362.20 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine is sourced from PubChem (CID 134959922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).