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)pyridin-2-amine

C26H26F2N6O2 — CID 146469215

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)pyridin-2-amine
SMILESCOc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cccc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C26H26F2N6O2/c1-35-20-11-16(28)10-19-23(20)33-26(32-19)22-24(34-7-5-18-21(13-34)36-8-6-30-18)17(12-31-25(22)29)14-3-2-4-15(27)9-14/h2-4,9-12,18,21,30H,5-8,13H2,1H3,(H2,29,31)(H,32,33)/t18-,21-/m0/s1
InChIKeyABRQEEDELHJTKG-RXVVDRJESA-N
MW492.53 g/mol
LogP3.73
Rot. Bonds4

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)pyridin-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)pyridin-2-amine (PubChem CID 146469215) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 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)pyridin-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)pyridin-2-amine
PubChem CID146469215
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
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)pyridin-2-amine
SMILESCOc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cccc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C26H26F2N6O2/c1-35-20-11-16(28)10-19-23(20)33-26(32-19)22-24(34-7-5-18-21(13-34)36-8-6-30-18)17(12-31-25(22)29)14-3-2-4-15(27)9-14/h2-4,9-12,18,21,30H,5-8,13H2,1H3,(H2,29,31)(H,32,33)/t18-,21-/m0/s1
InChIKeyABRQEEDELHJTKG-RXVVDRJESA-N
XLogP3.73
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.73
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)pyridin-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)pyridin-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)pyridin-2-amine (CID 146469215) 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)pyridin-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)pyridin-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)pyridin-2-amine is COc1cc(F)cc2[nH]c(-c3c(N)ncc(-c4cccc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12.
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)pyridin-2-amine?
The InChIKey is ABRQEEDELHJTKG-RXVVDRJESA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-35-20-11-16(28)10-19-23(20)33-26(32-19)22-24(34-7-5-18-21(13-34)36-8-6-30-18)17(12-31-25(22)29)14-3-2-4-15(27)9-14/h2-4,9-12,18,21,30H,5-8,13H2,1H3,(H2,29,31)(H,32,33)/t18-,21-/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)pyridin-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)pyridin-2-amine has a molecular weight of 492.53 g/mol, XLogP of 3.73, 4 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)pyridin-2-amine is sourced from PubChem (CID 146469215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).