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

C25H27FN5O3+ — CID 123489117

IUPAC15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCCc1cc(-c2ccc(F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)C2(O)CCC2)CCN1C3=O
InChIInChI=1S/C25H27FN5O3/c1-3-16-13-19(17-5-7-18(26)8-6-17)27-30-14-20-22(32)29-12-11-28(23(33)25(34)9-4-10-25)15-24(29,2)31(20)21(16)30/h5-8,13-14,34H,3-4,9-12,15H2,1-2H3/q+1
InChIKeyKJUMWOGFBPUJMZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.88
Rot. Bonds3

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

15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 123489117) has the molecular formula C25H27FN5O3+ and a molecular weight of 464.52 g/mol. Its IUPAC name is 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 Name15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
PubChem CID123489117
Molecular FormulaC25H27FN5O3+
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCCc1cc(-c2ccc(F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)C2(O)CCC2)CCN1C3=O
InChIInChI=1S/C25H27FN5O3/c1-3-16-13-19(17-5-7-18(26)8-6-17)27-30-14-20-22(32)29-12-11-28(23(33)25(34)9-4-10-25)15-24(29,2)31(20)21(16)30/h5-8,13-14,34H,3-4,9-12,15H2,1-2H3/q+1
InChIKeyKJUMWOGFBPUJMZ-UHFFFAOYSA-N
XLogP1.88
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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

4-(3-ethylpyridine-4-carbonyl)-13-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-15-propan-2-yl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123183009
15-tert-butyl-13-(4-chloro-3-fluorophenyl)-2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123919400
13-(4-fluoro-3-methylphenyl)-2-methyl-15-propan-2-yl-4-(pyrimidine-2-carbonyl)-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123660111
2-methyl-15-propan-2-yl-4-(pyridine-2-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123480645
methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
CID 155355533
2-(4-fluorophenyl)-7,7-dimethyl-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one
CID 125450833
[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium
CID 123487194
5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
CID 178088426
8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 144817753
4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbaldehyde
CID 144817343
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53332891
1-[4-(3,3-dimethylpiperidine-1-carbonyl)-4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 155899906

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 123489117) is 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is CCc1cc(-c2ccc(F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)C2(O)CCC2)CCN1C3=O.
What is the InChIKey of 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 KJUMWOGFBPUJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O3/c1-3-16-13-19(17-5-7-18(26)8-6-17)27-30-14-20-22(32)29-12-11-28(23(33)25(34)9-4-10-25)15-24(29,2)31(20)21(16)30/h5-8,13-14,34H,3-4,9-12,15H2,1-2H3/q+1.
What are the key properties of 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 464.52 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-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 123489117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).