8-[(3-chloro-5-fluoro-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

C23H24ClFN6O3 — CID 118115186

IUPAC8-[(3-chloro-5-fluoro-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
SMILESCOc1c(F)cc(Cn2c(=O)n3ncnc3c3cc(CN4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1Cl
InChIInChI=1S/C23H24ClFN6O3/c1-13-8-29(9-14(2)34-13)10-16-4-17-21(26-7-16)30(23(32)31-22(17)27-12-28-31)11-15-5-18(24)20(33-3)19(25)6-15/h4-7,12-14H,8-11H2,1-3H3/t13-,14+
InChIKeyZZUAAKOFJZVEOU-OKILXGFUSA-N
MW486.94 g/mol
LogP2.90
Rot. Bonds5

About 8-[(3-chloro-5-fluoro-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

8-[(3-chloro-5-fluoro-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 (PubChem CID 118115186) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 8-[(3-chloro-5-fluoro-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.

Molecular Properties

Compound Name8-[(3-chloro-5-fluoro-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
PubChem CID118115186
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name8-[(3-chloro-5-fluoro-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
SMILESCOc1c(F)cc(Cn2c(=O)n3ncnc3c3cc(CN4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1Cl
InChIInChI=1S/C23H24ClFN6O3/c1-13-8-29(9-14(2)34-13)10-16-4-17-21(26-7-16)30(23(32)31-22(17)27-12-28-31)11-15-5-18(24)20(33-3)19(25)6-15/h4-7,12-14H,8-11H2,1-3H3/t13-,14+
InChIKeyZZUAAKOFJZVEOU-OKILXGFUSA-N
XLogP2.90
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[(3-chloro-5-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-5-fluoro-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?
The IUPAC name of 8-[(3-chloro-5-fluoro-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 118115186) is 8-[(3-chloro-5-fluoro-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.
What is the SMILES notation for 8-[(3-chloro-5-fluoro-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?
The canonical SMILES for 8-[(3-chloro-5-fluoro-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 is COc1c(F)cc(Cn2c(=O)n3ncnc3c3cc(CN4C[C@@H](C)O[C@@H](C)C4)cnc32)cc1Cl.
What is the InChIKey of 8-[(3-chloro-5-fluoro-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?
The InChIKey is ZZUAAKOFJZVEOU-OKILXGFUSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c1-13-8-29(9-14(2)34-13)10-16-4-17-21(26-7-16)30(23(32)31-22(17)27-12-28-31)11-15-5-18(24)20(33-3)19(25)6-15/h4-7,12-14H,8-11H2,1-3H3/t13-,14+.
What are the key properties of 8-[(3-chloro-5-fluoro-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?
8-[(3-chloro-5-fluoro-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 has a molecular weight of 486.94 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-5-fluoro-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 is sourced from PubChem (CID 118115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).