(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

C21H26FN3O — CID 124789463

IUPAC(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
SMILESCc1cc(F)ccc1CN1CC[C@H]2OCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C21H26FN3O/c1-16-12-19(22)3-2-18(16)14-24-9-6-21-20(15-24)25(10-11-26-21)13-17-4-7-23-8-5-17/h2-5,7-8,12,20-21H,6,9-11,13-15H2,1H3/t20-,21-/m1/s1
InChIKeyHTQAZSAJFGTCKT-NHCUHLMSSA-N
MW355.46 g/mol
LogP3.00
Rot. Bonds4

About (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

(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 (PubChem CID 124789463) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124789463
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name(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
SMILESCc1cc(F)ccc1CN1CC[C@H]2OCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C21H26FN3O/c1-16-12-19(22)3-2-18(16)14-24-9-6-21-20(15-24)25(10-11-26-21)13-17-4-7-23-8-5-17/h2-5,7-8,12,20-21H,6,9-11,13-15H2,1H3/t20-,21-/m1/s1
InChIKeyHTQAZSAJFGTCKT-NHCUHLMSSA-N
XLogP3.00
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)ccc1CN1CC[C@H]2OCCN(Cc3ccncc3)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is HTQAZSAJFGTCKT-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-16-12-19(22)3-2-18(16)14-24-9-6-21-20(15-24)25(10-11-26-21)13-17-4-7-23-8-5-17/h2-5,7-8,12,20-21H,6,9-11,13-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124789463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).