2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C25H20F3N5O3 — CID 3010671

IUPAC2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2nc(C(F)(F)F)ccc2NC(=O)c2cc(CCOc3cc[n+]([O-])c4ccccc34)cnc21
InChIInChI=1S/C25H20F3N5O3/c1-2-32-22-17(24(34)30-18-7-8-21(25(26,27)28)31-23(18)32)13-15(14-29-22)10-12-36-20-9-11-33(35)19-6-4-3-5-16(19)20/h3-9,11,13-14H,2,10,12H2,1H3,(H,30,34)
InChIKeyUTOWWBBYQZNQCT-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.63
Rot. Bonds5

About 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 3010671) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID3010671
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2nc(C(F)(F)F)ccc2NC(=O)c2cc(CCOc3cc[n+]([O-])c4ccccc34)cnc21
InChIInChI=1S/C25H20F3N5O3/c1-2-32-22-17(24(34)30-18-7-8-21(25(26,27)28)31-23(18)32)13-15(14-29-22)10-12-36-20-9-11-33(35)19-6-4-3-5-16(19)20/h3-9,11,13-14H,2,10,12H2,1H3,(H,30,34)
InChIKeyUTOWWBBYQZNQCT-UHFFFAOYSA-N
XLogP4.63
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Related Compounds

Bilr 355
CID 3010663
Bilr-402
CID 3010666
4-({5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
CID 470703
Nevirapin 4-substituted deriv. 4c
CID 464523
Nevirapin 4-substituted deriv. 4p
CID 464536
Nevirapin 4-substituted deriv. 4r
CID 464538
Nevirapin 2,4-Disubstituted deriv. 13d
CID 464571
Nevirapin 2,4-Disubstituted deriv. 13g
CID 464573
Nevirapin 4-substituted deriv. 4v
CID 465594
Bilr-516
CID 69401646
Nevirapin 4-substituted deriv. 4q
CID 464537
Nevirapin 2,4-Disubstituted deriv. 11g
CID 464561

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 3010671) is 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2nc(C(F)(F)F)ccc2NC(=O)c2cc(CCOc3cc[n+]([O-])c4ccccc34)cnc21.
What is the InChIKey of 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is UTOWWBBYQZNQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-2-32-22-17(24(34)30-18-7-8-21(25(26,27)28)31-23(18)32)13-15(14-29-22)10-12-36-20-9-11-33(35)19-6-4-3-5-16(19)20/h3-9,11,13-14H,2,10,12H2,1H3,(H,30,34).
What are the key properties of 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 495.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 3010671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).