(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

C25H28ClFN4O5 — CID 166870287

IUPAC(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
SMILESCC(=O)N1CCN2C(=O)c3c(OC[C@@H]4CCCN4C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H28ClFN4O5/c1-14(32)30-9-10-31-16(11-30)13-35-23-20(25(31)34)24(36-12-15-5-4-8-29(15)2)28-22(21(23)26)19-17(27)6-3-7-18(19)33/h3,6-7,15-16,33H,4-5,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMVJSZCZMLFKYPG-JKSUJKDBSA-N
MW518.97 g/mol
LogP2.79
Rot. Bonds4

About (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

(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 (PubChem CID 166870287) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166870287
Molecular FormulaC25H28ClFN4O5
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name(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
SMILESCC(=O)N1CCN2C(=O)c3c(OC[C@@H]4CCCN4C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H28ClFN4O5/c1-14(32)30-9-10-31-16(11-30)13-35-23-20(25(31)34)24(36-12-15-5-4-8-29(15)2)28-22(21(23)26)19-17(27)6-3-7-18(19)33/h3,6-7,15-16,33H,4-5,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMVJSZCZMLFKYPG-JKSUJKDBSA-N
XLogP2.79
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869723
(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
tert-butyl (11R)-4-amino-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821124
(11R)-7-chloro-4-[(3R)-3,4-dimethylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869438
(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
tert-butyl (11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820863
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-4-pyridin-4-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168821051
(11R)-7-chloro-4-(3,5-dimethyl-4-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820877
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methylmorpholin-4-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 163581482
tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821129
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820793

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCN2C(=O)c3c(OC[C@@H]4CCCN4C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is MVJSZCZMLFKYPG-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H28ClFN4O5/c1-14(32)30-9-10-31-16(11-30)13-35-23-20(25(31)34)24(36-12-15-5-4-8-29(15)2)28-22(21(23)26)19-17(27)6-3-7-18(19)33/h3,6-7,15-16,33H,4-5,8-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.97 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166870287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).