13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

C25H24F4N5O4+ — CID 123900845

IUPAC13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCC12CN(C(=O)C3(O)CCOCC3)CCN1C(=O)c1cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3[n+]12
InChIInChI=1S/C25H24F4N5O4/c1-23-14-31(22(36)24(37)6-10-38-11-7-24)8-9-32(23)21(35)19-13-33-20(34(19)23)17(25(27,28)29)12-18(30-33)15-2-4-16(26)5-3-15/h2-5,12-13,37H,6-11,14H2,1H3/q+1
InChIKeyBONRUOQJBFPHJL-UHFFFAOYSA-N
MW534.49 g/mol
LogP1.96
Rot. Bonds2

About 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (PubChem CID 123900845) has the molecular formula C25H24F4N5O4+ and a molecular weight of 534.49 g/mol. Its IUPAC name is 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.

Molecular Properties

Compound Name13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
PubChem CID123900845
Molecular FormulaC25H24F4N5O4+
Molecular Weight534.49 g/mol
Exact Mass534.18
IUPAC Name13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCC12CN(C(=O)C3(O)CCOCC3)CCN1C(=O)c1cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3[n+]12
InChIInChI=1S/C25H24F4N5O4/c1-23-14-31(22(36)24(37)6-10-38-11-7-24)8-9-32(23)21(35)19-13-33-20(34(19)23)17(25(27,28)29)12-18(30-33)15-2-4-16(26)5-3-15/h2-5,12-13,37H,6-11,14H2,1H3/q+1
InChIKeyBONRUOQJBFPHJL-UHFFFAOYSA-N
XLogP1.96
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-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

Related Compounds

(6-Morpholinoimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872295
4-[4-[6-(4-Fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoic acid
CID 155534488
ethyl (2R,3S)-1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperidine-3-carboxylate
CID 117990832
US9884868, Example 125''
CID 122510798
US11597728, Example 246
CID 168058601
US11597728, Example 351
CID 168058664
(2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 117991201
US12180226, Example 6.16
CID 168761717
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(oxan-3-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941298
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941303
6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941448
6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(oxan-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941735

Frequently Asked Questions

What is the IUPAC name of 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The IUPAC name of 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 123900845) is 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.
What is the SMILES notation for 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The canonical SMILES for 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is CC12CN(C(=O)C3(O)CCOCC3)CCN1C(=O)c1cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3[n+]12.
What is the InChIKey of 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The InChIKey is BONRUOQJBFPHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N5O4/c1-23-14-31(22(36)24(37)6-10-38-11-7-24)8-9-32(23)21(35)19-13-33-20(34(19)23)17(25(27,28)29)12-18(30-33)15-2-4-16(26)5-3-15/h2-5,12-13,37H,6-11,14H2,1H3/q+1.
What are the key properties of 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one has a molecular weight of 534.49 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-fluorophenyl)-4-(4-hydroxyoxane-4-carbonyl)-2-methyl-15-(trifluoromethyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is sourced from PubChem (CID 123900845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).