4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine

C28H30F2N6O2 — CID 146450483

IUPAC4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cc(C)cc(F)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C28H30F2N6O2/c1-15-8-16(10-17(29)9-15)19-13-33-27(31-2)24(26(19)36-6-4-20-23(14-36)38-7-5-32-20)28-34-21-11-18(30)12-22(37-3)25(21)35-28/h8-13,20,23,32H,4-7,14H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyCKEDKWDFICTZOW-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.50
Rot. Bonds5

About 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine

4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine (PubChem CID 146450483) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine
PubChem CID146450483
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cc(C)cc(F)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C28H30F2N6O2/c1-15-8-16(10-17(29)9-15)19-13-33-27(31-2)24(26(19)36-6-4-20-23(14-36)38-7-5-32-20)28-34-21-11-18(30)12-22(37-3)25(21)35-28/h8-13,20,23,32H,4-7,14H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyCKEDKWDFICTZOW-UHFFFAOYSA-N
XLogP4.50
TPSA87.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine?
The IUPAC name of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine (CID 146450483) is 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine.
What is the SMILES notation for 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine?
The canonical SMILES for 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine is CNc1ncc(-c2cc(C)cc(F)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1.
What is the InChIKey of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine?
The InChIKey is CKEDKWDFICTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-15-8-16(10-17(29)9-15)19-13-33-27(31-2)24(26(19)36-6-4-20-23(14-36)38-7-5-32-20)28-34-21-11-18(30)12-22(37-3)25(21)35-28/h8-13,20,23,32H,4-7,14H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine?
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine has a molecular weight of 520.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine is sourced from PubChem (CID 146450483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).