5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile

C28H25FN4O2 — CID 166810153

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile
SMILESCOc1cccc(F)c1-c1cc2c(-c3ccc4c(c3)OCC3CN(C)CCN43)c[nH]c2cc1C#N
InChIInChI=1S/C28H25FN4O2/c1-32-8-9-33-19(15-32)16-35-27-11-17(6-7-25(27)33)22-14-31-24-10-18(13-30)20(12-21(22)24)28-23(29)4-3-5-26(28)34-2/h3-7,10-12,14,19,31H,8-9,15-16H2,1-2H3
InChIKeyRSNPCAYNUZUEEP-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.03
Rot. Bonds3

About 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile

5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile (PubChem CID 166810153) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile
PubChem CID166810153
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile
SMILESCOc1cccc(F)c1-c1cc2c(-c3ccc4c(c3)OCC3CN(C)CCN43)c[nH]c2cc1C#N
InChIInChI=1S/C28H25FN4O2/c1-32-8-9-33-19(15-32)16-35-27-11-17(6-7-25(27)33)22-14-31-24-10-18(13-30)20(12-21(22)24)28-23(29)4-3-5-26(28)34-2/h3-7,10-12,14,19,31H,8-9,15-16H2,1-2H3
InChIKeyRSNPCAYNUZUEEP-UHFFFAOYSA-N
XLogP5.03
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile with MolForge

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Related Compounds

5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile
CID 166810159
5-(3-fluoro-2-pyridinyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazole-6-carbonitrile
CID 166809799
3-[6-cyano-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazol-5-yl]-2-fluorobenzamide
CID 166810179
3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5-pyrazin-2-yl-1H-indazole-6-carbonitrile
CID 166809798
[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone
CID 166810171
(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone
CID 166809828
N-[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]acetamide
CID 138516016
5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167134366
2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile
CID 157438774
3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile
CID 160739408
5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
CID 134327883
N-[2-[(2S,4S)-4-amino-2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139434414

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile (CID 166810153) is 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile is COc1cccc(F)c1-c1cc2c(-c3ccc4c(c3)OCC3CN(C)CCN43)c[nH]c2cc1C#N.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile?
The InChIKey is RSNPCAYNUZUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-32-8-9-33-19(15-32)16-35-27-11-17(6-7-25(27)33)22-14-31-24-10-18(13-30)20(12-21(22)24)28-23(29)4-3-5-26(28)34-2/h3-7,10-12,14,19,31H,8-9,15-16H2,1-2H3.
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile?
5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile has a molecular weight of 468.53 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 166810153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).