4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride

C49H48Cl3F2N7O4 — CID 157326450

IUPAC4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)nc31)CCCCC2.Cn1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CCCCC2
InChIInChI=1S/C25H24ClN3O2.C24H22F2N4O2.2ClH/c1-28-22-6-4-2-3-5-20(22)21-11-12-23(27-25(21)28)29-14-13-19(15-24(29)30)31-16-17-7-9-18(26)10-8-17;1-29-21-6-4-2-3-5-17(21)18-7-8-22(28-24(18)29)30-10-9-16(12-23(30)31)32-14-20-19(26)11-15(25)13-27-20;;/h7-15H,2-6,16H2,1H3;7-13H,2-6,14H2,1H3;2*1H
InChIKeyLJRHWFYKXBLGKV-UHFFFAOYSA-N
MW943.32 g/mol
LogP10.31
Rot. Bonds8

About 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride

4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride (PubChem CID 157326450) has the molecular formula C49H48Cl3F2N7O4 and a molecular weight of 943.32 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride
PubChem CID157326450
Molecular FormulaC49H48Cl3F2N7O4
Molecular Weight943.32 g/mol
Exact Mass941.28
IUPAC Name4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)nc31)CCCCC2.Cn1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CCCCC2
InChIInChI=1S/C25H24ClN3O2.C24H22F2N4O2.2ClH/c1-28-22-6-4-2-3-5-20(22)21-11-12-23(27-25(21)28)29-14-13-19(15-24(29)30)31-16-17-7-9-18(26)10-8-17;1-29-21-6-4-2-3-5-17(21)18-7-8-22(28-24(18)29)30-10-9-16(12-23(30)31)32-14-20-19(26)11-15(25)13-27-20;;/h7-15H,2-6,16H2,1H3;7-13H,2-6,14H2,1H3;2*1H
InChIKeyLJRHWFYKXBLGKV-UHFFFAOYSA-N
XLogP10.31
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.32
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride with MolForge

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Related Compounds

4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)pyridin-2-one
CID 49868799
4-[(4-Chloro-2-fluorophenyl)methoxy]-1-(9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 50902181
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)pyridin-2-one
CID 50902182
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(10-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-13-yl)pyridin-2-one
CID 58092271
4-[(4-Chloro-2-fluorophenyl)methoxy]-1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one
CID 58092286
4-[(3,5-Difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one
CID 58092293
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one
CID 58092298
4-[(4-Chloro-2-fluorophenyl)methoxy]-1-(10-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-13-yl)pyridin-2-one
CID 58092307
4-[(5-Chloro-2-pyridinyl)methoxy]-1-(8-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one
CID 58093339
Tert-butyl 6-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-7,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
CID 58092201
4-[(5-Chloro-3-fluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one
CID 58092283
4-[(3,5-Difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one
CID 58093357

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride (CID 157326450) is 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride is Cl.Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)nc31)CCCCC2.Cn1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)nc31)CCCCC2.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride?
The InChIKey is LJRHWFYKXBLGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2.C24H22F2N4O2.2ClH/c1-28-22-6-4-2-3-5-20(22)21-11-12-23(27-25(21)28)29-14-13-19(15-24(29)30)31-16-17-7-9-18(26)10-8-17;1-29-21-6-4-2-3-5-17(21)18-7-8-22(28-24(18)29)30-10-9-16(12-23(30)31)32-14-20-19(26)11-15(25)13-27-20;;/h7-15H,2-6,16H2,1H3;7-13H,2-6,14H2,1H3;2*1H.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride?
4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride has a molecular weight of 943.32 g/mol, XLogP of 10.31, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-(8-methyl-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)pyridin-2-one;dihydrochloride is sourced from PubChem (CID 157326450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).