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

C30H30FN5O — CID 166810159

IUPAC5-[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
SMILESCNCc1cc(C)c(-c2cc3c(-c4ccc5c(c4)OCC4CN(C)CCN54)c[nH]c3cc2C#N)c(F)c1
InChIInChI=1S/C30H30FN5O/c1-18-8-19(14-33-2)9-26(31)30(18)23-12-24-25(15-34-27(24)10-21(23)13-32)20-4-5-28-29(11-20)37-17-22-16-35(3)6-7-36(22)28/h4-5,8-12,15,22,33-34H,6-7,14,16-17H2,1-3H3
InChIKeyFISRCOQEOOEUIV-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.05
Rot. Bonds4

About 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

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 (PubChem CID 166810159) has the molecular formula C30H30FN5O and a molecular weight of 495.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID166810159
Molecular FormulaC30H30FN5O
Molecular Weight495.60 g/mol
Exact Mass495.24
IUPAC Name5-[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
SMILESCNCc1cc(C)c(-c2cc3c(-c4ccc5c(c4)OCC4CN(C)CCN54)c[nH]c3cc2C#N)c(F)c1
InChIInChI=1S/C30H30FN5O/c1-18-8-19(14-33-2)9-26(31)30(18)23-12-24-25(15-34-27(24)10-21(23)13-32)20-4-5-28-29(11-20)37-17-22-16-35(3)6-7-36(22)28/h4-5,8-12,15,22,33-34H,6-7,14,16-17H2,1-3H3
InChIKeyFISRCOQEOOEUIV-UHFFFAOYSA-N
XLogP5.05
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(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
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-methyl-4-(methylaminomethyl)phenyl]-3-thieno[3,2-c]pyridin-2-yl-1H-indazole-6-carbonitrile
CID 167237574
1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine
CID 166518876
N-[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]acetamide
CID 138516016
[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
tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-(methylaminomethyl)phenyl]-3-methylindazole-1-carboxylate;ethane
CID 142542356
3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile
CID 166518872
1-[3,5-difluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 79886928
7-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1cc(C)c(-c2cc3c(-c4ccc5c(c4)OCC4CN(C)CCN54)c[nH]c3cc2C#N)c(F)c1.
What is the InChIKey of 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?
The InChIKey is FISRCOQEOOEUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O/c1-18-8-19(14-33-2)9-26(31)30(18)23-12-24-25(15-34-27(24)10-21(23)13-32)20-4-5-28-29(11-20)37-17-22-16-35(3)6-7-36(22)28/h4-5,8-12,15,22,33-34H,6-7,14,16-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 495.60 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166810159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).