(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

C16H23FN2O — CID 98895472

IUPAC(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1cc(F)ccc1CN1CC[C@@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C16H23FN2O/c1-12-9-14(17)4-3-13(12)10-19-6-5-16-15(11-19)18(2)7-8-20-16/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyKTPWPEQSYMHQNB-HOTGVXAUSA-N
MW278.37 g/mol
LogP2.04
Rot. Bonds2

About (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 98895472) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID98895472
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1cc(F)ccc1CN1CC[C@@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C16H23FN2O/c1-12-9-14(17)4-3-13(12)10-19-6-5-16-15(11-19)18(2)7-8-20-16/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyKTPWPEQSYMHQNB-HOTGVXAUSA-N
XLogP2.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine with MolForge

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Related Compounds

(4aR,8aR)-6-[(4-fluoro-2-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124789463
(4aR,8aR)-6-[(3-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124806330
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
CID 114349079
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859
4-[(4-fluoro-2-methylphenyl)methyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine
CID 166225866
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
6-(2,5-difluorophenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128964327
(4aS,8aS)-6-[(2-fluoro-5-methylphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895632
1-(4-ethylmorpholin-2-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347306

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (CID 98895472) is (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is Cc1cc(F)ccc1CN1CC[C@@H]2OCCN(C)[C@H]2C1.
What is the InChIKey of (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is KTPWPEQSYMHQNB-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12-9-14(17)4-3-13(12)10-19-6-5-16-15(11-19)18(2)7-8-20-16/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine has a molecular weight of 278.37 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 98895472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).