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

C18H16FNO3 — CID 154715595

IUPAC(4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
SMILESCOc1ccc(C2=NC[C@@]3(F)COc4ccccc4[C@H]3O2)cc1
InChIInChI=1S/C18H16FNO3/c1-21-13-8-6-12(7-9-13)17-20-10-18(19)11-22-15-5-3-2-4-14(15)16(18)23-17/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1
InChIKeyKLDWULHLVFKDTO-SJLPKXTDSA-N
MW313.33 g/mol
LogP3.31
Rot. Bonds2

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

(4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine (PubChem CID 154715595) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
PubChem CID154715595
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
SMILESCOc1ccc(C2=NC[C@@]3(F)COc4ccccc4[C@H]3O2)cc1
InChIInChI=1S/C18H16FNO3/c1-21-13-8-6-12(7-9-13)17-20-10-18(19)11-22-15-5-3-2-4-14(15)16(18)23-17/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1
InChIKeyKLDWULHLVFKDTO-SJLPKXTDSA-N
XLogP3.31
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl((3R,4R)-4-(o-tolyloxy)chroman-3-yl)methanamine
CID 44587384
2-(3-Phenylchroman-6-yl)-4,5-dihydrooxazole
CID 5272652
1-methyl-4-(9H-xanthen-9-yloxy)piperidine
CID 127044063
2-(2,6-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-4a-(4-methoxyphenyl)-4H-benzo(e)(1,3)oxazine
CID 90831425
(4aR,10bR)-8-bromo-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 134959922
(4aR,10bR)-4a-fluoro-2-phenyl-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 154714279
(4aS,10bR)-4a-fluoro-5,5,9-trimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714287
(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714288
(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-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 (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The IUPAC name of (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine (CID 154715595) is (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine.
What is the SMILES notation for (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The canonical SMILES for (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine is COc1ccc(C2=NC[C@@]3(F)COc4ccccc4[C@H]3O2)cc1.
What is the InChIKey of (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
The InChIKey is KLDWULHLVFKDTO-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-21-13-8-6-12(7-9-13)17-20-10-18(19)11-22-15-5-3-2-4-14(15)16(18)23-17/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1.
What are the key properties of (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine?
(4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine has a molecular weight of 313.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine is sourced from PubChem (CID 154715595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).