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

C17H13BrFNO2 — CID 154715594

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

IUPAC(4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
SMILESF[C@@]12CN=C(c3ccc(Br)cc3)O[C@@H]1c1ccccc1OC2
InChIInChI=1S/C17H13BrFNO2/c18-12-7-5-11(6-8-12)16-20-9-17(19)10-21-14-4-2-1-3-13(14)15(17)22-16/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeyHTVGUYNOVYUZNF-NVXWUHKLSA-N
MW362.20 g/mol
LogP4.07
Rot. Bonds1

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

(4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine (PubChem CID 154715594) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
PubChem CID154715594
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name(4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
SMILESF[C@@]12CN=C(c3ccc(Br)cc3)O[C@@H]1c1ccccc1OC2
InChIInChI=1S/C17H13BrFNO2/c18-12-7-5-11(6-8-12)16-20-9-17(19)10-21-14-4-2-1-3-13(14)15(17)22-16/h1-8,15H,9-10H2/t15-,17-/m1/s1
InChIKeyHTVGUYNOVYUZNF-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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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The IUPAC name of (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine (CID 154715594) is (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine.
What is the SMILES notation for (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The canonical SMILES for (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine is F[C@@]12CN=C(c3ccc(Br)cc3)O[C@@H]1c1ccccc1OC2.
What is the InChIKey of (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The InChIKey is HTVGUYNOVYUZNF-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c18-12-7-5-11(6-8-12)16-20-9-17(19)10-21-14-4-2-1-3-13(14)15(17)22-16/h1-8,15H,9-10H2/t15-,17-/m1/s1.
What are the key properties of (4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
(4aR,10bR)-2-(4-bromophenyl)-4a-fluoro-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)-2-(4-bromophenyl)-4a-fluoro-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine is sourced from PubChem (CID 154715594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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