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

C27H28ClFN7O2+ — CID 123919400

IUPAC15-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
SMILESCc1cc(C(=O)N2CCN3C(=O)c4cn5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5[n+]4C3(C)C2)n[nH]1
InChIInChI=1S/C27H27ClFN7O2/c1-15-10-21(31-30-15)24(37)33-8-9-34-25(38)22-13-35-23(36(22)27(34,5)14-33)17(26(2,3)4)12-20(32-35)16-6-7-18(28)19(29)11-16/h6-7,10-13H,8-9,14H2,1-5H3/p+1
InChIKeyZFZOVDZTHOUELZ-UHFFFAOYSA-O
MW537.02 g/mol
LogP3.69
Rot. Bonds2

About 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

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 (PubChem CID 123919400) has the molecular formula C27H28ClFN7O2+ and a molecular weight of 537.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID123919400
Molecular FormulaC27H28ClFN7O2+
Molecular Weight537.02 g/mol
Exact Mass536.20
IUPAC Name15-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
SMILESCc1cc(C(=O)N2CCN3C(=O)c4cn5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5[n+]4C3(C)C2)n[nH]1
InChIInChI=1S/C27H27ClFN7O2/c1-15-10-21(31-30-15)24(37)33-8-9-34-25(38)22-13-35-23(36(22)27(34,5)14-33)17(26(2,3)4)12-20(32-35)16-6-7-18(28)19(29)11-16/h6-7,10-13H,8-9,14H2,1-5H3/p+1
InChIKeyZFZOVDZTHOUELZ-UHFFFAOYSA-O
XLogP3.69
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

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
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
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
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
4-[8-tert-butyl-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[8-tert-butyl-6-(4-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;[4-[6-(4-fluorophenyl)-8-(2-fluoropropan-2-yl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 158201701
[4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone;[4-[8-tert-butyl-6-(3-chloro-4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone;[8-tert-butyl-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone
CID 160686917
[4-[8-tert-butyl-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone;4-[6-(4-fluoro-3-methylphenyl)-8-propan-2-yl-7,8-dihydroimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;4-[6-(4-fluoro-3-methylphenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one
CID 160873635
[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 70752683
[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 110328575
[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 134296913
[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone
CID 144817724
8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817471

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)N2CCN3C(=O)c4cn5nc(-c6ccc(Cl)c(F)c6)cc(C(C)(C)C)c5[n+]4C3(C)C2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is ZFZOVDZTHOUELZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27ClFN7O2/c1-15-10-21(31-30-15)24(37)33-8-9-34-25(38)22-13-35-23(36(22)27(34,5)14-33)17(26(2,3)4)12-20(32-35)16-6-7-18(28)19(29)11-16/h6-7,10-13H,8-9,14H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 537.02 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123919400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).