(9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C28H23F5N4O2 — CID 139268880

IUPAC(9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](c2ccc(-c3c(F)ccc(F)c3F)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H23F5N4O2/c1-15-4-2-7-19(23-11-8-18(14-36(23)39)24-20(29)9-10-21(30)25(24)31)16-5-3-6-17(12-16)26-22(35-27(15)38)13-34-37(26)28(32)33/h3,5-6,8-15,19,28H,2,4,7H2,1H3,(H,35,38)/t15-,19+/m1/s1
InChIKeyCPZNBIGUTPTQIQ-BEFAXECRSA-N
MW542.51 g/mol
LogP6.55
Rot. Bonds3

About (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 139268880) has the molecular formula C28H23F5N4O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID139268880
Molecular FormulaC28H23F5N4O2
Molecular Weight542.51 g/mol
Exact Mass542.17
IUPAC Name(9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](c2ccc(-c3c(F)ccc(F)c3F)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H23F5N4O2/c1-15-4-2-7-19(23-11-8-18(14-36(23)39)24-20(29)9-10-21(30)25(24)31)16-5-3-6-17(12-16)26-22(35-27(15)38)13-34-37(26)28(32)33/h3,5-6,8-15,19,28H,2,4,7H2,1H3,(H,35,38)/t15-,19+/m1/s1
InChIKeyCPZNBIGUTPTQIQ-BEFAXECRSA-N
XLogP6.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 139268880) is (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](c2ccc(-c3c(F)ccc(F)c3F)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is CPZNBIGUTPTQIQ-BEFAXECRSA-N. The full InChI is InChI=1S/C28H23F5N4O2/c1-15-4-2-7-19(23-11-8-18(14-36(23)39)24-20(29)9-10-21(30)25(24)31)16-5-3-6-17(12-16)26-22(35-27(15)38)13-34-37(26)28(32)33/h3,5-6,8-15,19,28H,2,4,7H2,1H3,(H,35,38)/t15-,19+/m1/s1.
What are the key properties of (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 542.51 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-3-(difluoromethyl)-9-methyl-13-[1-oxido-5-(2,3,6-trifluorophenyl)pyridin-1-ium-2-yl]-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 139268880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).