3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione

C23H22N2O3 — CID 102491259

IUPAC3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione
SMILESCC1(C)CC(=O)C2C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-23(2)12-17-19(18(26)13-23)20(14-8-4-3-5-9-14)25-22(28)16-11-7-6-10-15(16)21(27)24(17)25/h3-11,17,19-20H,12-13H2,1-2H3
InChIKeyQNLCUZMZOUHVRV-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.31
Rot. Bonds1

About 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione

3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione (PubChem CID 102491259) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione.

Molecular Properties

Compound Name3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione
PubChem CID102491259
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione
SMILESCC1(C)CC(=O)C2C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-23(2)12-17-19(18(26)13-23)20(14-8-4-3-5-9-14)25-22(28)16-11-7-6-10-15(16)21(27)24(17)25/h3-11,17,19-20H,12-13H2,1-2H3
InChIKeyQNLCUZMZOUHVRV-UHFFFAOYSA-N
XLogP3.31
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione with MolForge

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Related Compounds

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CID 102491266
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CID 11106110
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CID 53487558
(4S,4aS,8aR)-7,7-dimethyl-4-phenyl-2-sulfanylidene-3,4,4a,6,8,8a-hexahydro-1H-quinazolin-5-one
CID 129413196
1-phenylspiro[1,2-dihydropyrazolo[1,2-b]phthalazine-3,1'-cyclopropane]-5,10-dione
CID 569131
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CID 135121547
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CID 92529380
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CID 67757259
carbanide;(3S)-2-[2-[(3S)-5,10-dioxo-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-2-yl]phenyl]-1,3-diphenyl-2,3-dihydro-1H-[1,2,4]diazaphospholo[1,2-b]phthalazin-2-ium-5,10-dione;platinum(2+)
CID 58665332
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081
4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one
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CID 102142694

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
The IUPAC name of 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione (CID 102491259) is 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione.
What is the SMILES notation for 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
The canonical SMILES for 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione is CC1(C)CC(=O)C2C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1ccccc1.
What is the InChIKey of 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
The InChIKey is QNLCUZMZOUHVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-23(2)12-17-19(18(26)13-23)20(14-8-4-3-5-9-14)25-22(28)16-11-7-6-10-15(16)21(27)24(17)25/h3-11,17,19-20H,12-13H2,1-2H3.
What are the key properties of 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione?
3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione has a molecular weight of 374.44 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-13-phenyl-4,4a,13,13a-tetrahydro-2H-indazolo[2,1-b]phthalazine-1,6,11-trione is sourced from PubChem (CID 102491259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).