(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

C23H26ClFN4O3 — CID 172750082

IUPAC(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
SMILESCC1(C)CC(O)CN1c1nc(-c2ccccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C23H26ClFN4O3/c1-23(2)9-14(30)11-29(23)21-17-20(32-12-13-10-26-7-8-28(13)22(17)31)18(24)19(27-21)15-5-3-4-6-16(15)25/h3-6,13-14,26,30H,7-12H2,1-2H3/t13-,14?/m1/s1
InChIKeyKGDQXPWXKFMTEY-KWCCSABGSA-N
MW460.94 g/mol
LogP2.70
Rot. Bonds2

About (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

(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 (PubChem CID 172750082) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172750082
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name(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
SMILESCC1(C)CC(O)CN1c1nc(-c2ccccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C23H26ClFN4O3/c1-23(2)9-14(30)11-29(23)21-17-20(32-12-13-10-26-7-8-28(13)22(17)31)18(24)19(27-21)15-5-3-4-6-16(15)25/h3-6,13-14,26,30H,7-12H2,1-2H3/t13-,14?/m1/s1
InChIKeyKGDQXPWXKFMTEY-KWCCSABGSA-N
XLogP2.70
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(O)CN1c1nc(-c2ccccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is KGDQXPWXKFMTEY-KWCCSABGSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-23(2)9-14(30)11-29(23)21-17-20(32-12-13-10-26-7-8-28(13)22(17)31)18(24)19(27-21)15-5-3-4-6-16(15)25/h3-6,13-14,26,30H,7-12H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.94 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172750082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).