(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine

C19H17ClFNO2 — CID 154714288

IUPAC(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OC(c3ccccc3)=NC[C@]21F
InChIInChI=1S/C19H17ClFNO2/c1-18(2)19(21)11-22-17(12-6-4-3-5-7-12)23-16(19)14-10-13(20)8-9-15(14)24-18/h3-10,16H,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyJCKBNWVLZIJXPH-APWZRJJASA-N
MW345.80 g/mol
LogP4.74
Rot. Bonds1

About (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine

(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine (PubChem CID 154714288) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
PubChem CID154714288
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Name(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2OC(c3ccccc3)=NC[C@]21F
InChIInChI=1S/C19H17ClFNO2/c1-18(2)19(21)11-22-17(12-6-4-3-5-7-12)23-16(19)14-10-13(20)8-9-15(14)24-18/h3-10,16H,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyJCKBNWVLZIJXPH-APWZRJJASA-N
XLogP4.74
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 54.74
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)-4a-fluoro-5,5,9-trimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714287
(4aS,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,5-dimethyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154714291
(4aS,10bR)-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154715171
(4aR,10bR)-4a-fluoro-2-(4-methoxyphenyl)-5,10b-dihydro-4H-chromeno[3,4-e][1,3]oxazine
CID 154715595
N-(6-Chloro-2-phenyl-4H-chromen-4-ylidene)-2-methoxyethanamine
CID 1646175
6-(4-chlorophenyl)-2-(2-fluoro-6-methoxyphenyl)-5-methyl-5,6-dihydro-4H-1,3-oxazine
CID 53708569
2-[4-(6-Chlorochroman-2-yl)phenyl]-4,5-dihydrooxazole
CID 5272633
2-[4-(6-Chlorochroman-3-yl)phenyl]-4,5-dihydrooxazole
CID 5272642
2-[4-(6-chloro-2H-chromen-3-yl)phenyl]-4,5-dihydrooxazole
CID 5272646
5-[(6-Chloro-2-phenyl-4H-chromen-4-ylidene)amino]-1-pentanol
CID 1631217
6-chloro-N-(oxolan-2-ylmethyl)-2-phenylchromen-4-imine
CID 3253753

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The IUPAC name of (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine (CID 154714288) is (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine.
What is the SMILES notation for (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The canonical SMILES for (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine is CC1(C)Oc2ccc(Cl)cc2[C@H]2OC(c3ccccc3)=NC[C@]21F.
What is the InChIKey of (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
The InChIKey is JCKBNWVLZIJXPH-APWZRJJASA-N. The full InChI is InChI=1S/C19H17ClFNO2/c1-18(2)19(21)11-22-17(12-6-4-3-5-7-12)23-16(19)14-10-13(20)8-9-15(14)24-18/h3-10,16H,11H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine?
(4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine has a molecular weight of 345.80 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-9-chloro-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine is sourced from PubChem (CID 154714288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).