6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile

C22H22F2N6O — CID 155143013

IUPAC6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCC(c1ccc(C#N)cn1)n1c(N2CC[C@H]3OCCN[C@@H]3C2)nc2cc(F)cc(F)c21
InChIInChI=1S/C22H22F2N6O/c1-13(17-3-2-14(10-25)11-27-17)30-21-16(24)8-15(23)9-18(21)28-22(30)29-6-4-20-19(12-29)26-5-7-31-20/h2-3,8-9,11,13,19-20,26H,4-7,12H2,1H3/t13?,19-,20-/m1/s1
InChIKeyFEBJCPCERQRRNW-MJDRAIRUSA-N
MW424.46 g/mol
LogP2.76
Rot. Bonds3

About 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile

6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 155143013) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile
PubChem CID155143013
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCC(c1ccc(C#N)cn1)n1c(N2CC[C@H]3OCCN[C@@H]3C2)nc2cc(F)cc(F)c21
InChIInChI=1S/C22H22F2N6O/c1-13(17-3-2-14(10-25)11-27-17)30-21-16(24)8-15(23)9-18(21)28-22(30)29-6-4-20-19(12-29)26-5-7-31-20/h2-3,8-9,11,13,19-20,26H,4-7,12H2,1H3/t13?,19-,20-/m1/s1
InChIKeyFEBJCPCERQRRNW-MJDRAIRUSA-N
XLogP2.76
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile (CID 155143013) is 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile is CC(c1ccc(C#N)cn1)n1c(N2CC[C@H]3OCCN[C@@H]3C2)nc2cc(F)cc(F)c21.
What is the InChIKey of 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile?
The InChIKey is FEBJCPCERQRRNW-MJDRAIRUSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-13(17-3-2-14(10-25)11-27-17)30-21-16(24)8-15(23)9-18(21)28-22(30)29-6-4-20-19(12-29)26-5-7-31-20/h2-3,8-9,11,13,19-20,26H,4-7,12H2,1H3/t13?,19-,20-/m1/s1.
What are the key properties of 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile?
6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 424.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 155143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).