(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine

C19H18FNO2 — CID 154714280

IUPAC(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
SMILESCOc1ccc2c(c1)[C@H]1OC(c3ccccc3)=NC[C@@]1(F)CC2
InChIInChI=1S/C19H18FNO2/c1-22-15-8-7-13-9-10-19(20)12-21-18(14-5-3-2-4-6-14)23-17(19)16(13)11-15/h2-8,11,17H,9-10,12H2,1H3/t17-,19+/m1/s1
InChIKeyIPXIYWOPCLWIDE-MJGOQNOKSA-N
MW311.36 g/mol
LogP3.87
Rot. Bonds2

About (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine

(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine (PubChem CID 154714280) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine.

Molecular Properties

Compound Name(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
PubChem CID154714280
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
SMILESCOc1ccc2c(c1)[C@H]1OC(c3ccccc3)=NC[C@@]1(F)CC2
InChIInChI=1S/C19H18FNO2/c1-22-15-8-7-13-9-10-19(20)12-21-18(14-5-3-2-4-6-14)23-17(19)16(13)11-15/h2-8,11,17H,9-10,12H2,1H3/t17-,19+/m1/s1
InChIKeyIPXIYWOPCLWIDE-MJGOQNOKSA-N
XLogP3.87
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine with MolForge

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Related Compounds

8-methoxy-5-(4-methoxy-1-naphthyl)-3,3-dimethyl-4H-isoquinoline
CID 49845217
8-Methoxy-5-(4-methoxy-1-naphthyl)-3,4-dihydroisoquinoline
CID 49845218
3,4-Dihydroisoquinoline, 1-[3-methoxybenzyl]-6-methoxy-
CID 624494
1-Phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11045230
1-Butyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11833257
2-(2,6-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-4a-(4-methoxyphenyl)-4H-benzo(e)(1,3)oxazine
CID 90831425
N-[2-fluoro-2,2-bis(4-methoxyphenyl)-1-phenyl-ethylidene]-N-(2-phenylethyl)amine
CID 129765312
(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-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine
CID 154714290
(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714291
(5S)-5-fluoro-6-(4-methoxyphenyl)-2-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 154714726
(4aS,10bR)-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154715171

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
The IUPAC name of (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine (CID 154714280) is (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine.
What is the SMILES notation for (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
The canonical SMILES for (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine is COc1ccc2c(c1)[C@H]1OC(c3ccccc3)=NC[C@@]1(F)CC2.
What is the InChIKey of (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
The InChIKey is IPXIYWOPCLWIDE-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-22-15-8-7-13-9-10-19(20)12-21-18(14-5-3-2-4-6-14)23-17(19)16(13)11-15/h2-8,11,17H,9-10,12H2,1H3/t17-,19+/m1/s1.
What are the key properties of (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine?
(4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine has a molecular weight of 311.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-4a-fluoro-9-methoxy-2-phenyl-4,5,6,10b-tetrahydrobenzo[h][1,3]benzoxazine is sourced from PubChem (CID 154714280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).