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

C26H25ClF2N6O2 — CID 146450437

IUPAC4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
SMILESCOc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(Cl)c4)c3N3CCC4NCCOC4C3)nc12
InChIInChI=1S/C26H25ClF2N6O2/c1-36-20-10-16(29)9-19-23(20)34-26(33-19)22-24(35-4-2-18-21(12-35)37-5-3-31-18)17(11-32-25(22)30)13-6-14(27)8-15(28)7-13/h6-11,18,21,31H,2-5,12H2,1H3,(H2,30,32)(H,33,34)
InChIKeyIUHDJXVJJQABDA-UHFFFAOYSA-N
MW526.98 g/mol
LogP4.38
Rot. Bonds4

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

4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine (PubChem CID 146450437) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
PubChem CID146450437
Molecular FormulaC26H25ClF2N6O2
Molecular Weight526.98 g/mol
Exact Mass526.17
IUPAC Name4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
SMILESCOc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(Cl)c4)c3N3CCC4NCCOC4C3)nc12
InChIInChI=1S/C26H25ClF2N6O2/c1-36-20-10-16(29)9-19-23(20)34-26(33-19)22-24(35-4-2-18-21(12-35)37-5-3-31-18)17(11-32-25(22)30)13-6-14(27)8-15(28)7-13/h6-11,18,21,31H,2-5,12H2,1H3,(H2,30,32)(H,33,34)
InChIKeyIUHDJXVJJQABDA-UHFFFAOYSA-N
XLogP4.38
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.38
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)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-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)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
The IUPAC name of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine (CID 146450437) is 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-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)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
The canonical SMILES for 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine is COc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(Cl)c4)c3N3CCC4NCCOC4C3)nc12.
What is the InChIKey of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
The InChIKey is IUHDJXVJJQABDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c1-36-20-10-16(29)9-19-23(20)34-26(33-19)22-24(35-4-2-18-21(12-35)37-5-3-31-18)17(11-32-25(22)30)13-6-14(27)8-15(28)7-13/h6-11,18,21,31H,2-5,12H2,1H3,(H2,30,32)(H,33,34).
What are the key properties of 4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine has a molecular weight of 526.98 g/mol, XLogP of 4.38, 4 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)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine is sourced from PubChem (CID 146450437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).