(4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine

C18H16FNO — CID 154714290

IUPAC(4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
SMILESF[C@]12CCc3ccccc3[C@H]1OC(c1ccccc1)=NC2
InChIInChI=1S/C18H16FNO/c19-18-11-10-13-6-4-5-9-15(13)16(18)21-17(20-12-18)14-7-2-1-3-8-14/h1-9,16H,10-12H2/t16-,18+/m1/s1
InChIKeyHEXCVEABMJRYFN-AEFFLSMTSA-N
MW281.33 g/mol
LogP3.86
Rot. Bonds1

About (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine

(4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine (PubChem CID 154714290) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine.

Molecular Properties

Compound Name(4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
PubChem CID154714290
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name(4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
SMILESF[C@]12CCc3ccccc3[C@H]1OC(c1ccccc1)=NC2
InChIInChI=1S/C18H16FNO/c19-18-11-10-13-6-4-5-9-15(13)16(18)21-17(20-12-18)14-7-2-1-3-8-14/h1-9,16H,10-12H2/t16-,18+/m1/s1
InChIKeyHEXCVEABMJRYFN-AEFFLSMTSA-N
XLogP3.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine with MolForge

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Related Compounds

2-(4-fluorophenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 9547849
(3S,4R)-3-fluoro-2'-(4-iodophenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 89665132
(3S,4R)-3-fluoro-2'-naphthalen-2-ylspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 89665170
(3S,4R)-2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 122364929
2,6-Diphenyl-6-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazine
CID 132602178
(3S,4R)-2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,6'-4,5-dihydro-1,3-oxazine]
CID 134954194
(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine
CID 134959921
(4aS,10bS)-4a-fluoro-10b-methyl-2-phenyl-5,6-dihydro-4H-benzo[h][1,3]benzoxazine
CID 135065057
(5S)-5-ethyl-5-fluoro-2,6-diphenyl-4,6-dihydro-1,3-oxazine
CID 154714049
(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
CID 154714280
(5S)-5-fluoro-5-methyl-2,6-diphenyl-4,6-dihydro-1,3-oxazine
CID 154714281
(5S)-5-fluoro-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazine
CID 154714452

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
The IUPAC name of (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine (CID 154714290) is (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine.
What is the SMILES notation for (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
The canonical SMILES for (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine is F[C@]12CCc3ccccc3[C@H]1OC(c1ccccc1)=NC2.
What is the InChIKey of (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
The InChIKey is HEXCVEABMJRYFN-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H16FNO/c19-18-11-10-13-6-4-5-9-15(13)16(18)21-17(20-12-18)14-7-2-1-3-8-14/h1-9,16H,10-12H2/t16-,18+/m1/s1.
What are the key properties of (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
(4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine has a molecular weight of 281.33 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-4a-fluoro-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine is sourced from PubChem (CID 154714290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).