3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C20H22N2O — CID 157464507

IUPAC3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C20H22N2O/c1-12-17-15(22-21-12)9-14-10-20(2,3)11-16(23)18(14)19(17)13-7-5-4-6-8-13/h4-8,19H,9-11H2,1-3H3,(H,21,22)
InChIKeyBZOJXDDRQXAVCL-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.09
Rot. Bonds1

About 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 157464507) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
PubChem CID157464507
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C20H22N2O/c1-12-17-15(22-21-12)9-14-10-20(2,3)11-16(23)18(14)19(17)13-7-5-4-6-8-13/h4-8,19H,9-11H2,1-3H3,(H,21,22)
InChIKeyBZOJXDDRQXAVCL-UHFFFAOYSA-N
XLogP4.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one with MolForge

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Related Compounds

4-(4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 148630063
4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 157214582
3-methyl-4-phenylspiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclopropane]-5-one
CID 153258879
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
3-methyl-4-phenylspiro[4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-5-one
CID 136932277
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
CID 1478031
4-(2-methoxyphenyl)-3-methyl-2,4,6,7,8,9-hexahydrobenzo[f]indazol-5-one
CID 160550630
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
4-(2,1,3-benzoxadiazol-4-yl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(5-bromo-2-pyridinyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-cyclopropyl-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,4,7,7-tetramethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(1H-pyrazol-5-yl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-pyridin-4-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 159499266

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The IUPAC name of 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 157464507) is 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is Cc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.
What is the InChIKey of 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The InChIKey is BZOJXDDRQXAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-12-17-15(22-21-12)9-14-10-20(2,3)11-16(23)18(14)19(17)13-7-5-4-6-8-13/h4-8,19H,9-11H2,1-3H3,(H,21,22).
What are the key properties of 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 306.41 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 157464507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).