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

C28H28FN7O2 — CID 146469212

IUPAC2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C28H28FN7O2/c1-15-7-17(11-18(29)8-15)19-13-33-27(31)24(26(19)36-5-3-20-23(14-36)38-6-4-32-20)28-34-21-9-16(12-30)10-22(37-2)25(21)35-28/h7-11,13,20,23,32H,3-6,14H2,1-2H3,(H2,31,33)(H,34,35)/t20-,23-/m0/s1
InChIKeyHMMFHOLXQZJWEC-REWPJTCUSA-N
MW513.58 g/mol
LogP3.77
Rot. Bonds4

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

2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (PubChem CID 146469212) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
PubChem CID146469212
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12
InChIInChI=1S/C28H28FN7O2/c1-15-7-17(11-18(29)8-15)19-13-33-27(31)24(26(19)36-5-3-20-23(14-36)38-6-4-32-20)28-34-21-9-16(12-30)10-22(37-2)25(21)35-28/h7-11,13,20,23,32H,3-6,14H2,1-2H3,(H2,31,33)(H,34,35)/t20-,23-/m0/s1
InChIKeyHMMFHOLXQZJWEC-REWPJTCUSA-N
XLogP3.77
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-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-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (CID 146469212) is 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is COc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CC[C@@H]4NCCO[C@H]4C3)nc12.
What is the InChIKey of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The InChIKey is HMMFHOLXQZJWEC-REWPJTCUSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-15-7-17(11-18(29)8-15)19-13-33-27(31)24(26(19)36-5-3-20-23(14-36)38-6-4-32-20)28-34-21-9-16(12-30)10-22(37-2)25(21)35-28/h7-11,13,20,23,32H,3-6,14H2,1-2H3,(H2,31,33)(H,34,35)/t20-,23-/m0/s1.
What are the key properties of 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile has a molecular weight of 513.58 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-2-amino-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 146469212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).