(8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

C26H25F2N5O — CID 118057981

IUPAC(8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCc1cc(F)cc(-c2cncc(-c3nc4ccc(F)cc4[nH]3)c2N2CC[C@H]3NCCOC3C2)c1
InChIInChI=1S/C26H25F2N5O/c1-15-8-16(10-18(28)9-15)19-12-29-13-20(26-31-21-3-2-17(27)11-23(21)32-26)25(19)33-6-4-22-24(14-33)34-7-5-30-22/h2-3,8-13,22,24,30H,4-7,14H2,1H3,(H,31,32)/t22-,24?/m1/s1
InChIKeyZARXQHQOEGZUAH-LETIRJCYSA-N
MW461.52 g/mol
LogP4.45
Rot. Bonds3

About (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

(8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (PubChem CID 118057981) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
PubChem CID118057981
Molecular FormulaC26H25F2N5O
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCc1cc(F)cc(-c2cncc(-c3nc4ccc(F)cc4[nH]3)c2N2CC[C@H]3NCCOC3C2)c1
InChIInChI=1S/C26H25F2N5O/c1-15-8-16(10-18(28)9-15)19-12-29-13-20(26-31-21-3-2-17(27)11-23(21)32-26)25(19)33-6-4-22-24(14-33)34-7-5-30-22/h2-3,8-13,22,24,30H,4-7,14H2,1H3,(H,31,32)/t22-,24?/m1/s1
InChIKeyZARXQHQOEGZUAH-LETIRJCYSA-N
XLogP4.45
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine with MolForge

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Related Compounds

(4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 159243997
5-[4-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-2-methylphenol
CID 118308011
6-[3-(3-fluoro-5-methoxyphenyl)-5-(1H-indazol-6-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 118308035
5-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-methyl-1H-pyrimidin-6-one
CID 155295580
2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol
CID 118308015
1-[3-(3,5-dimethylphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164623072
2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
CID 139392731
5-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-4-aminopyridine-3-carbonitrile
CID 134168324
5-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-aminopyridine-3-carbonitrile
CID 175324322
2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
CID 146450450
2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine
CID 155295571
2-[5-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-3-aminopyridine-4-carbonitrile
CID 134255296

Frequently Asked Questions

What is the IUPAC name of (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The IUPAC name of (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (CID 118057981) is (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is Cc1cc(F)cc(-c2cncc(-c3nc4ccc(F)cc4[nH]3)c2N2CC[C@H]3NCCOC3C2)c1.
What is the InChIKey of (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The InChIKey is ZARXQHQOEGZUAH-LETIRJCYSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-15-8-16(10-18(28)9-15)19-12-29-13-20(26-31-21-3-2-17(27)11-23(21)32-26)25(19)33-6-4-22-24(14-33)34-7-5-30-22/h2-3,8-13,22,24,30H,4-7,14H2,1H3,(H,31,32)/t22-,24?/m1/s1.
What are the key properties of (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
(8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine has a molecular weight of 461.52 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 118057981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).