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

C23H26ClFN4O4 — CID 166870292

IUPAC(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCN1CCC(Oc2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)CC1
InChIInChI=1S/C23H26ClFN4O4/c1-28-8-5-14(6-9-28)33-22-18-21(32-12-13-11-26-7-10-29(13)23(18)31)19(24)20(27-22)17-15(25)3-2-4-16(17)30/h2-4,13-14,26,30H,5-12H2,1H3/t13-/m1/s1
InChIKeyDIFVSSNQFNIKMF-CYBMUJFWSA-N
MW476.94 g/mol
LogP2.53
Rot. Bonds3

About (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870292) has the molecular formula C23H26ClFN4O4 and a molecular weight of 476.94 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166870292
Molecular FormulaC23H26ClFN4O4
Molecular Weight476.94 g/mol
Exact Mass476.16
IUPAC Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCN1CCC(Oc2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)CC1
InChIInChI=1S/C23H26ClFN4O4/c1-28-8-5-14(6-9-28)33-22-18-21(32-12-13-11-26-7-10-29(13)23(18)31)19(24)20(27-22)17-15(25)3-2-4-16(17)30/h2-4,13-14,26,30H,5-12H2,1H3/t13-/m1/s1
InChIKeyDIFVSSNQFNIKMF-CYBMUJFWSA-N
XLogP2.53
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-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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Launch Full Analysis

Related Compounds

(11R)-4-(tert-butylamino)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870312
(11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820585
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820813
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820916
(11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820381
(11R)-4-(8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870620
(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
(4aR)-7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-one
CID 155684286
(11R)-13-acetyl-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870287
(3S)-4-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-1,3-dimethylpiperazin-2-one
CID 172862303
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166870286
(11R)-7-chloro-6-(2-fluorophenyl)-4-(4-hydroxy-2,2-dimethylpyrrolidin-1-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 172750082

Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870292) is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is CN1CCC(Oc2nc(-c3c(O)cccc3F)c(Cl)c3c2C(=O)N2CCNC[C@@H]2CO3)CC1.
What is the InChIKey of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is DIFVSSNQFNIKMF-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26ClFN4O4/c1-28-8-5-14(6-9-28)33-22-18-21(32-12-13-11-26-7-10-29(13)23(18)31)19(24)20(27-22)17-15(25)3-2-4-16(17)30/h2-4,13-14,26,30H,5-12H2,1H3/t13-/m1/s1.
What are the key properties of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 476.94 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).