(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

C26H30ClF2N5O2 — CID 166869511

IUPAC(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
SMILESCC1(C)C[C@H](N2CC(F)C2)CN1c1nc(-c2ccccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C26H30ClF2N5O2/c1-26(2)9-16(32-11-15(28)12-32)13-34(26)24-20-23(36-14-17-10-30-7-8-33(17)25(20)35)21(27)22(31-24)18-5-3-4-6-19(18)29/h3-6,15-17,30H,7-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyQQHLOTHQKGBTFA-DLBZAZTESA-N
MW518.01 g/mol
LogP3.36
Rot. Bonds3

About (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

(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 (PubChem CID 166869511) has the molecular formula C26H30ClF2N5O2 and a molecular weight of 518.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166869511
Molecular FormulaC26H30ClF2N5O2
Molecular Weight518.01 g/mol
Exact Mass517.21
IUPAC Name(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
SMILESCC1(C)C[C@H](N2CC(F)C2)CN1c1nc(-c2ccccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2
InChIInChI=1S/C26H30ClF2N5O2/c1-26(2)9-16(32-11-15(28)12-32)13-34(26)24-20-23(36-14-17-10-30-7-8-33(17)25(20)35)21(27)22(31-24)18-5-3-4-6-19(18)29/h3-6,15-17,30H,7-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyQQHLOTHQKGBTFA-DLBZAZTESA-N
XLogP3.36
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@H](N2CC(F)C2)CN1c1nc(-c2ccccc2F)c(Cl)c2c1C(=O)N1CCNC[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is QQHLOTHQKGBTFA-DLBZAZTESA-N. The full InChI is InChI=1S/C26H30ClF2N5O2/c1-26(2)9-16(32-11-15(28)12-32)13-34(26)24-20-23(36-14-17-10-30-7-8-33(17)25(20)35)21(27)22(31-24)18-5-3-4-6-19(18)29/h3-6,15-17,30H,7-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.01 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166869511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).