4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine

C27H28F2N6O2 — CID 146469218

IUPAC4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cccc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C27H28F2N6O2/c1-30-26-23(27-33-20-11-17(29)12-21(36-2)24(20)34-27)25(18(13-32-26)15-4-3-5-16(28)10-15)35-8-6-19-22(14-35)37-9-7-31-19/h3-5,10-13,19,22,31H,6-9,14H2,1-2H3,(H,30,32)(H,33,34)/t19-,22-/m0/s1
InChIKeyWPZBUYOOBXFBDU-UGKGYDQZSA-N
MW506.56 g/mol
LogP4.19
Rot. Bonds5

About 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine

4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine (PubChem CID 146469218) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine
PubChem CID146469218
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cccc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C27H28F2N6O2/c1-30-26-23(27-33-20-11-17(29)12-21(36-2)24(20)34-27)25(18(13-32-26)15-4-3-5-16(28)10-15)35-8-6-19-22(14-35)37-9-7-31-19/h3-5,10-13,19,22,31H,6-9,14H2,1-2H3,(H,30,32)(H,33,34)/t19-,22-/m0/s1
InChIKeyWPZBUYOOBXFBDU-UGKGYDQZSA-N
XLogP4.19
TPSA87.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine?
The IUPAC name of 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine (CID 146469218) is 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine.
What is the SMILES notation for 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine?
The canonical SMILES for 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine is CNc1ncc(-c2cccc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(OC)cc(F)cc2[nH]1.
What is the InChIKey of 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine?
The InChIKey is WPZBUYOOBXFBDU-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-30-26-23(27-33-20-11-17(29)12-21(36-2)24(20)34-27)25(18(13-32-26)15-4-3-5-16(28)10-15)35-8-6-19-22(14-35)37-9-7-31-19/h3-5,10-13,19,22,31H,6-9,14H2,1-2H3,(H,30,32)(H,33,34)/t19-,22-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine?
4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine has a molecular weight of 506.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-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-fluorophenyl)-N-methylpyridin-2-amine is sourced from PubChem (CID 146469218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).