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

C25H23F3N6O — CID 163199977

IUPAC4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine
SMILESNc1ncc(-c2cccc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C25H23F3N6O/c26-14-3-1-2-13(8-14)16-11-31-24(29)21(25-32-19-10-15(27)9-17(28)22(19)33-25)23(16)34-6-4-18-20(12-34)35-7-5-30-18/h1-3,8-11,18,20,30H,4-7,12H2,(H2,29,31)(H,32,33)/t18-,20-/m0/s1
InChIKeyURUYCWKNSZDQHR-ICSRJNTNSA-N
MW480.49 g/mol
LogP3.86
Rot. Bonds3

About 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-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-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine (PubChem CID 163199977) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 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-(4,6-difluoro-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-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine
PubChem CID163199977
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine
SMILESNc1ncc(-c2cccc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C25H23F3N6O/c26-14-3-1-2-13(8-14)16-11-31-24(29)21(25-32-19-10-15(27)9-17(28)22(19)33-25)23(16)34-6-4-18-20(12-34)35-7-5-30-18/h1-3,8-11,18,20,30H,4-7,12H2,(H2,29,31)(H,32,33)/t18-,20-/m0/s1
InChIKeyURUYCWKNSZDQHR-ICSRJNTNSA-N
XLogP3.86
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-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-(4,6-difluoro-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-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine (CID 163199977) is 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-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-(4,6-difluoro-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-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine is Nc1ncc(-c2cccc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)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-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine?
The InChIKey is URUYCWKNSZDQHR-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H23F3N6O/c26-14-3-1-2-13(8-14)16-11-31-24(29)21(25-32-19-10-15(27)9-17(28)22(19)33-25)23(16)34-6-4-18-20(12-34)35-7-5-30-18/h1-3,8-11,18,20,30H,4-7,12H2,(H2,29,31)(H,32,33)/t18-,20-/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-(4,6-difluoro-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-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine has a molecular weight of 480.49 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine is sourced from PubChem (CID 163199977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).