12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C23H25FN6O2 — CID 123772157

IUPAC12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CC(C)OC(C)C4)cnc32)c(F)c1
InChIInChI=1S/C23H25FN6O2/c1-14-4-5-18(20(24)6-14)12-29-21-19(22-26-13-27-30(22)23(29)31)7-17(8-25-21)11-28-9-15(2)32-16(3)10-28/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyVNLJKXMOUUHLQN-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.54
Rot. Bonds4

About 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 123772157) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID123772157
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CC(C)OC(C)C4)cnc32)c(F)c1
InChIInChI=1S/C23H25FN6O2/c1-14-4-5-18(20(24)6-14)12-29-21-19(22-26-13-27-30(22)23(29)31)7-17(8-25-21)11-28-9-15(2)32-16(3)10-28/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyVNLJKXMOUUHLQN-UHFFFAOYSA-N
XLogP2.54
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Related Compounds

8-[(3,5-difluoro-4-methoxyphenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115367
8-[(3,4-dichlorophenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706441
12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115438
12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[2-(2-methylphenyl)ethyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 163920744
12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118114952
12-[(2,5-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706258
12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 161128565
11-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157053027
8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115316
11-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123221951
(2R,6S)-4-[[8-[(4-chloro-2,6-difluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
CID 118115994
8-[(4-methoxyphenyl)methyl]-12-[methyl(oxan-4-yl)amino]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118135069

Frequently Asked Questions

What is the IUPAC name of 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 123772157) is 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is Cc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CC(C)OC(C)C4)cnc32)c(F)c1.
What is the InChIKey of 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is VNLJKXMOUUHLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-14-4-5-18(20(24)6-14)12-29-21-19(22-26-13-27-30(22)23(29)31)7-17(8-25-21)11-28-9-15(2)32-16(3)10-28/h4-8,13,15-16H,9-12H2,1-3H3.
What are the key properties of 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 436.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(2-fluoro-4-methylphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 123772157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).