(11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C23H26F2N4O2 — CID 166870419

IUPAC(11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCC1C[C@H](C)N(c2nc(-c3ccccc3F)c(F)c3c2C(=O)N2CCNC[C@@H]2CO3)C1
InChIInChI=1S/C23H26F2N4O2/c1-13-9-14(2)29(11-13)22-18-21(31-12-15-10-26-7-8-28(15)23(18)30)19(25)20(27-22)16-5-3-4-6-17(16)24/h3-6,13-15,26H,7-12H2,1-2H3/t13?,14-,15+/m0/s1
InChIKeyWXIQWJVKXKJXQP-NOYMGPGASA-N
MW428.48 g/mol
LogP3.07
Rot. Bonds2

About (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870419) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166870419
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name(11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCC1C[C@H](C)N(c2nc(-c3ccccc3F)c(F)c3c2C(=O)N2CCNC[C@@H]2CO3)C1
InChIInChI=1S/C23H26F2N4O2/c1-13-9-14(2)29(11-13)22-18-21(31-12-15-10-26-7-8-28(15)23(18)30)19(25)20(27-22)16-5-3-4-6-17(16)24/h3-6,13-15,26H,7-12H2,1-2H3/t13?,14-,15+/m0/s1
InChIKeyWXIQWJVKXKJXQP-NOYMGPGASA-N
XLogP3.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-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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Related Compounds

(11R)-7-fluoro-4-[(4S)-4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870686
(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)-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
(11R)-7-chloro-4-[(4S)-4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869511
(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)-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)-7-chloro-6-(2-fluorophenyl)-4-[4-[2-methoxyethyl(methyl)amino]-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 166869957
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-(2,3,4-trimethylpiperazin-1-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820683
(11R)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-4-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870165
(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
tert-butyl (11R)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2S,4S)-4-methoxy-2-methylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820866

Frequently Asked Questions

What is the IUPAC name of (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870419) is (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-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)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is CC1C[C@H](C)N(c2nc(-c3ccccc3F)c(F)c3c2C(=O)N2CCNC[C@@H]2CO3)C1.
What is the InChIKey of (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is WXIQWJVKXKJXQP-NOYMGPGASA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-13-9-14(2)29(11-13)22-18-21(31-12-15-10-26-7-8-28(15)23(18)30)19(25)20(27-22)16-5-3-4-6-17(16)24/h3-6,13-15,26H,7-12H2,1-2H3/t13?,14-,15+/m0/s1.
What are the key properties of (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 428.48 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-[(2S)-2,4-dimethylpyrrolidin-1-yl]-7-fluoro-6-(2-fluorophenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).