5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H22N6O2 — CID 87052466

IUPAC5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H22N6O2/c30-22-16-10-11-28(23(31)21-15-8-4-5-9-17(15)25-26-21)13-19(16)24-20-12-18(27-29(20)22)14-6-2-1-3-7-14/h1-3,6-7,12,27H,4-5,8-11,13H2,(H,25,26)
InChIKeySLILVPYLWFGELN-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.49
Rot. Bonds2

About 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052466) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052466
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H22N6O2/c30-22-16-10-11-28(23(31)21-15-8-4-5-9-17(15)25-26-21)13-19(16)24-20-12-18(27-29(20)22)14-6-2-1-3-7-14/h1-3,6-7,12,27H,4-5,8-11,13H2,(H,25,26)
InChIKeySLILVPYLWFGELN-UHFFFAOYSA-N
XLogP2.49
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183873
12-(1-methylindazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183865
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
12-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052515
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-sulfonamide
CID 53183897
12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052525
5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 155823406
6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 139007401
(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46994041
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 154565918
5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184078

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052466) is 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is SLILVPYLWFGELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-22-16-10-11-28(23(31)21-15-8-4-5-9-17(15)25-26-21)13-19(16)24-20-12-18(27-29(20)22)14-6-2-1-3-7-14/h1-3,6-7,12,27H,4-5,8-11,13H2,(H,25,26).
What are the key properties of 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 414.47 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).