7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C22H24FN7O — CID 167053217

IUPAC7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCC1C(=O)N2CCCc3nc(NCc4cnn(Cc5ccc(F)cc5)c4)nc(c32)N1C
InChIInChI=1S/C22H24FN7O/c1-14-21(31)30-9-3-4-18-19(30)20(28(14)2)27-22(26-18)24-10-16-11-25-29(13-16)12-15-5-7-17(23)8-6-15/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,26,27)
InChIKeyXUFWHDRSXGHLJE-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.59
Rot. Bonds5

About 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 167053217) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID167053217
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCC1C(=O)N2CCCc3nc(NCc4cnn(Cc5ccc(F)cc5)c4)nc(c32)N1C
InChIInChI=1S/C22H24FN7O/c1-14-21(31)30-9-3-4-18-19(30)20(28(14)2)27-22(26-18)24-10-16-11-25-29(13-16)12-15-5-7-17(23)8-6-15/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,26,27)
InChIKeyXUFWHDRSXGHLJE-UHFFFAOYSA-N
XLogP2.59
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-7-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167052915
(3R)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 163272449
(3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170529366
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
(3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one
CID 167053215
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 167053003
7-[[6-(2-cyclopropylpyrimidin-5-yl)oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053343
7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170201087
7-ethyl-5-(2-fluoroethyl)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7H-pteridin-6-one
CID 146203269
7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-5-propan-2-yl-7H-pteridin-6-one
CID 146203317
(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 146194823

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 167053217) is 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CC1C(=O)N2CCCc3nc(NCc4cnn(Cc5ccc(F)cc5)c4)nc(c32)N1C.
What is the InChIKey of 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is XUFWHDRSXGHLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-14-21(31)30-9-3-4-18-19(30)20(28(14)2)27-22(26-18)24-10-16-11-25-29(13-16)12-15-5-7-17(23)8-6-15/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,26,27).
What are the key properties of 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 421.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 167053217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).