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

C27H23FN6O2 — CID 166810179

IUPAC3-[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
SMILESCN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6cccc(C(N)=O)c6F)cc45)cc3OCC2C1
InChIInChI=1S/C27H23FN6O2/c1-33-7-8-34-17(13-33)14-36-24-10-15(5-6-23(24)34)26-21-11-20(16(12-29)9-22(21)31-32-26)18-3-2-4-19(25(18)28)27(30)35/h2-6,9-11,17H,7-8,13-14H2,1H3,(H2,30,35)(H,31,32)
InChIKeyVVPSNLCYMBFCIW-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.52
Rot. Bonds3

About 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

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 (PubChem CID 166810179) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166810179
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name3-[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
SMILESCN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6cccc(C(N)=O)c6F)cc45)cc3OCC2C1
InChIInChI=1S/C27H23FN6O2/c1-33-7-8-34-17(13-33)14-36-24-10-15(5-6-23(24)34)26-21-11-20(16(12-29)9-22(21)31-32-26)18-3-2-4-19(25(18)28)27(30)35/h2-6,9-11,17H,7-8,13-14H2,1H3,(H2,30,35)(H,31,32)
InChIKeyVVPSNLCYMBFCIW-UHFFFAOYSA-N
XLogP3.52
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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
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
[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
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-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
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
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
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
5-(2-fluoro-6-methylphenyl)-3-[6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazin-2-yl]-1H-indazole-6-carbonitrile
CID 167237343
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN2c3ccc(-c4n[nH]c5cc(C#N)c(-c6cccc(C(N)=O)c6F)cc45)cc3OCC2C1.
What is the InChIKey of 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?
The InChIKey is VVPSNLCYMBFCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c1-33-7-8-34-17(13-33)14-36-24-10-15(5-6-23(24)34)26-21-11-20(16(12-29)9-22(21)31-32-26)18-3-2-4-19(25(18)28)27(30)35/h2-6,9-11,17H,7-8,13-14H2,1H3,(H2,30,35)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 482.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166810179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).