1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride

C23H21ClF3N5O2 — CID 67970226

IUPAC1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)nc31)CNCC2
InChIInChI=1S/C23H20F3N5O2.ClH/c1-30-18-6-8-27-12-17(18)16-3-5-20(29-22(16)30)31-9-7-15(10-21(31)32)33-13-14-2-4-19(28-11-14)23(24,25)26;/h2-5,7,9-11,27H,6,8,12-13H2,1H3;1H
InChIKeyJOJWWKAWIAZAOP-UHFFFAOYSA-N
MW491.90 g/mol
LogP3.78
Rot. Bonds4

About 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride

1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride (PubChem CID 67970226) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 g/mol. Its IUPAC name is 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride
PubChem CID67970226
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC Name1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)nc31)CNCC2
InChIInChI=1S/C23H20F3N5O2.ClH/c1-30-18-6-8-27-12-17(18)16-3-5-20(29-22(16)30)31-9-7-15(10-21(31)32)33-13-14-2-4-19(28-11-14)23(24,25)26;/h2-5,7,9-11,27H,6,8,12-13H2,1H3;1H
InChIKeyJOJWWKAWIAZAOP-UHFFFAOYSA-N
XLogP3.78
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
The IUPAC name of 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride (CID 67970226) is 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride is Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)nc31)CNCC2.
What is the InChIKey of 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
The InChIKey is JOJWWKAWIAZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2.ClH/c1-30-18-6-8-27-12-17(18)16-3-5-20(29-22(16)30)31-9-7-15(10-21(31)32)33-13-14-2-4-19(28-11-14)23(24,25)26;/h2-5,7,9-11,27H,6,8,12-13H2,1H3;1H.
What are the key properties of 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride?
1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride has a molecular weight of 491.90 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;hydrochloride is sourced from PubChem (CID 67970226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).