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

C25H21FN6O — CID 166809799

IUPAC5-(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
SMILESCN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6ncccc6F)cc45)cc3OCC2C1
InChIInChI=1S/C25H21FN6O/c1-31-7-8-32-17(13-31)14-33-23-10-15(4-5-22(23)32)24-19-11-18(25-20(26)3-2-6-28-25)16(12-27)9-21(19)29-30-24/h2-6,9-11,17H,7-8,13-14H2,1H3,(H,29,30)
InChIKeyHGXSEWDDXSIRHA-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.82
Rot. Bonds2

About 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

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 (PubChem CID 166809799) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID166809799
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name5-(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
SMILESCN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6ncccc6F)cc45)cc3OCC2C1
InChIInChI=1S/C25H21FN6O/c1-31-7-8-32-17(13-31)14-33-23-10-15(4-5-22(23)32)24-19-11-18(25-20(26)3-2-6-28-25)16(12-27)9-21(19)29-30-24/h2-6,9-11,17H,7-8,13-14H2,1H3,(H,29,30)
InChIKeyHGXSEWDDXSIRHA-UHFFFAOYSA-N
XLogP3.82
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
[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
16-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-19,22,23-triazapentacyclo[16.5.2.12,6.012,17.021,24]hexacosa-1(23),2(26),3,5,12(17),13,15,18,20,24-decaene
CID 172516165
15-fluoro-5-(4-methylpiperazin-1-yl)-7,10-dioxa-18,21,22-triazapentacyclo[15.5.2.12,6.011,16.020,23]pentacosa-1(22),2(25),3,5,11(16),12,14,17,19,23-decaene
CID 172516111
17-fluoro-5-(4-methylpiperazin-1-yl)-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516088
7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 172516203
18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
CID 172516178
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6ncccc6F)cc45)cc3OCC2C1.
What is the InChIKey of 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?
The InChIKey is HGXSEWDDXSIRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-31-7-8-32-17(13-31)14-33-23-10-15(4-5-22(23)32)24-19-11-18(25-20(26)3-2-6-28-25)16(12-27)9-21(19)29-30-24/h2-6,9-11,17H,7-8,13-14H2,1H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 440.48 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166809799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).