1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one

C23H19FN6O2 — CID 169244843

IUPAC1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c1c(-c1ccc(Oc3cccc(C)n3)c(F)c1)c1c(N)ncnc12
InChIInChI=1S/C23H19FN6O2/c1-3-18(31)29-9-10-30-22-20(21(25)26-12-27-22)19(23(29)30)14-7-8-16(15(24)11-14)32-17-6-4-5-13(2)28-17/h3-8,11-12H,1,9-10H2,2H3,(H2,25,26,27)
InChIKeyCIBLFCRGNIJZAU-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.85
Rot. Bonds4

About 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one

1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one (PubChem CID 169244843) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one
PubChem CID169244843
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c1c(-c1ccc(Oc3cccc(C)n3)c(F)c1)c1c(N)ncnc12
InChIInChI=1S/C23H19FN6O2/c1-3-18(31)29-9-10-30-22-20(21(25)26-12-27-22)19(23(29)30)14-7-8-16(15(24)11-14)32-17-6-4-5-13(2)28-17/h3-8,11-12H,1,9-10H2,2H3,(H2,25,26,27)
InChIKeyCIBLFCRGNIJZAU-UHFFFAOYSA-N
XLogP3.85
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one
CID 176551002
6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one
CID 176551001
tert-butyl N-[2-[4-amino-6-bromo-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 169244911
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853203
N-[6-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 155309424
N-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308891
1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155309141
1-[(1S,5R)-6-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(methylsulfonylmethyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 163376374
6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
CID 167248113
1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376579
1-[4-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-4H-pyrazol-1-ium-1-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 169284310
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide
CID 171853225

Frequently Asked Questions

What is the IUPAC name of 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one (CID 169244843) is 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c1c(-c1ccc(Oc3cccc(C)n3)c(F)c1)c1c(N)ncnc12.
What is the InChIKey of 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one?
The InChIKey is CIBLFCRGNIJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-3-18(31)29-9-10-30-22-20(21(25)26-12-27-22)19(23(29)30)14-7-8-16(15(24)11-14)32-17-6-4-5-13(2)28-17/h3-8,11-12H,1,9-10H2,2H3,(H2,25,26,27).
What are the key properties of 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one?
1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one has a molecular weight of 430.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-amino-7-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169244843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).