(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C24H28ClFN4O5 — CID 166869396

IUPAC(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCOCC1(C)CN(c2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)CCO1
InChIInChI=1S/C24H28ClFN4O5/c1-24(13-33-2)12-29(8-9-35-24)22-18-21(34-11-14-10-27-6-7-30(14)23(18)32)19(25)20(28-22)17-15(26)4-3-5-16(17)31/h3-5,14,27,31H,6-13H2,1-2H3/t14-,24?/m1/s1
InChIKeyDBHSYSQXYCQFHI-GMBBYQRISA-N
MW506.96 g/mol
LogP2.29
Rot. Bonds4

About (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166869396) has the molecular formula C24H28ClFN4O5 and a molecular weight of 506.96 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166869396
Molecular FormulaC24H28ClFN4O5
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCOCC1(C)CN(c2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)CCO1
InChIInChI=1S/C24H28ClFN4O5/c1-24(13-33-2)12-29(8-9-35-24)22-18-21(34-11-14-10-27-6-7-30(14)23(18)32)19(25)20(28-22)17-15(26)4-3-5-16(17)31/h3-5,14,27,31H,6-13H2,1-2H3/t14-,24?/m1/s1
InChIKeyDBHSYSQXYCQFHI-GMBBYQRISA-N
XLogP2.29
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166869396) is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is COCC1(C)CN(c2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)CCO1.
What is the InChIKey of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is DBHSYSQXYCQFHI-GMBBYQRISA-N. The full InChI is InChI=1S/C24H28ClFN4O5/c1-24(13-33-2)12-29(8-9-35-24)22-18-21(34-11-14-10-27-6-7-30(14)23(18)32)19(25)20(28-22)17-15(26)4-3-5-16(17)31/h3-5,14,27,31H,6-13H2,1-2H3/t14-,24?/m1/s1.
What are the key properties of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 506.96 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-(methoxymethyl)-2-methylmorpholin-4-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166869396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).