2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

C27H26FN7O2 — CID 154948741

IUPAC2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cccc(F)c4)c3N3CCC4NCCOC4C3)nc12
InChIInChI=1S/C27H26FN7O2/c1-36-21-10-15(12-29)9-20-24(21)34-27(33-20)23-25(35-7-5-19-22(14-35)37-8-6-31-19)18(13-32-26(23)30)16-3-2-4-17(28)11-16/h2-4,9-11,13,19,22,31H,5-8,14H2,1H3,(H2,30,32)(H,33,34)
InChIKeyNYYDUJNPKNTQKJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.46
Rot. Bonds4

About 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (PubChem CID 154948741) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
PubChem CID154948741
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cccc(F)c4)c3N3CCC4NCCOC4C3)nc12
InChIInChI=1S/C27H26FN7O2/c1-36-21-10-15(12-29)9-20-24(21)34-27(33-20)23-25(35-7-5-19-22(14-35)37-8-6-31-19)18(13-32-26(23)30)16-3-2-4-17(28)11-16/h2-4,9-11,13,19,22,31H,5-8,14H2,1H3,(H2,30,32)(H,33,34)
InChIKeyNYYDUJNPKNTQKJ-UHFFFAOYSA-N
XLogP3.46
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (CID 154948741) is 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is COc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cccc(F)c4)c3N3CCC4NCCOC4C3)nc12.
What is the InChIKey of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The InChIKey is NYYDUJNPKNTQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-36-21-10-15(12-29)9-20-24(21)34-27(33-20)23-25(35-7-5-19-22(14-35)37-8-6-31-19)18(13-32-26(23)30)16-3-2-4-17(28)11-16/h2-4,9-11,13,19,22,31H,5-8,14H2,1H3,(H2,30,32)(H,33,34).
What are the key properties of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile has a molecular weight of 499.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 154948741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).