3-(1-fluoroethyl)-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

C29H26F4N4O2 — CID 159551188

IUPAC3-(1-fluoroethyl)-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
SMILESCC1CCCC(c2ccc(-c3c(F)ccc(F)c3F)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(C)F)NC1=O
InChIInChI=1S/C29H26F4N4O2/c1-16-5-3-8-21(25-12-9-20(15-36(25)39)26-22(31)10-11-23(32)27(26)33)18-6-4-7-19(13-18)28-24(35-29(16)38)14-34-37(28)17(2)30/h4,6-7,9-17,21H,3,5,8H2,1-2H3,(H,35,38)
InChIKeyKPIYOAYDMNUSEI-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.65
Rot. Bonds3

About 3-(1-fluoroethyl)-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

3-(1-fluoroethyl)-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 159551188) has the molecular formula C29H26F4N4O2 and a molecular weight of 538.55 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-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 Name3-(1-fluoroethyl)-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 CID159551188
Molecular FormulaC29H26F4N4O2
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Name3-(1-fluoroethyl)-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
SMILESCC1CCCC(c2ccc(-c3c(F)ccc(F)c3F)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(C)F)NC1=O
InChIInChI=1S/C29H26F4N4O2/c1-16-5-3-8-21(25-12-9-20(15-36(25)39)26-22(31)10-11-23(32)27(26)33)18-6-4-7-19(13-18)28-24(35-29(16)38)14-34-37(28)17(2)30/h4,6-7,9-17,21H,3,5,8H2,1-2H3,(H,35,38)
InChIKeyKPIYOAYDMNUSEI-UHFFFAOYSA-N
XLogP6.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.65
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'}

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Related Compounds

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3-[4-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
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US10251893, Cpd 103
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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-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 3-(1-fluoroethyl)-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 159551188) is 3-(1-fluoroethyl)-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 3-(1-fluoroethyl)-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 3-(1-fluoroethyl)-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 CC1CCCC(c2ccc(-c3c(F)ccc(F)c3F)c[n+]2[O-])c2cccc(c2)-c2c(cnn2C(C)F)NC1=O.
What is the InChIKey of 3-(1-fluoroethyl)-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 KPIYOAYDMNUSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O2/c1-16-5-3-8-21(25-12-9-20(15-36(25)39)26-22(31)10-11-23(32)27(26)33)18-6-4-7-19(13-18)28-24(35-29(16)38)14-34-37(28)17(2)30/h4,6-7,9-17,21H,3,5,8H2,1-2H3,(H,35,38).
What are the key properties of 3-(1-fluoroethyl)-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?
3-(1-fluoroethyl)-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 538.55 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-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 159551188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).