(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one

C19H18N2O — CID 57385916

IUPAC(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one
SMILESCn1nc2c(c1-c1ccccc1)CCC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C19H18N2O/c1-19-11-10-15(22)12-14(19)8-9-16-17(21(2)20-18(16)19)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t19-/m0/s1
InChIKeyHGTWHSKAWTVZTP-IBGZPJMESA-N
MW290.37 g/mol
LogP3.36
Rot. Bonds1

About (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one

(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one (PubChem CID 57385916) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one
PubChem CID57385916
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one
SMILESCn1nc2c(c1-c1ccccc1)CCC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C19H18N2O/c1-19-11-10-15(22)12-14(19)8-9-16-17(21(2)20-18(16)19)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t19-/m0/s1
InChIKeyHGTWHSKAWTVZTP-IBGZPJMESA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,9R,12R,14S)-1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
CID 164939419
1,4,10,10-tetramethyl-11-oxo-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-diene-12-carbonitrile
CID 76532599
(5aR,9aS)-2,9a-dimethyl-7-oxo-3-phenylspiro[5,5a,8,9-tetrahydro-4H-benzo[g]indazole-6,1'-cyclopentane]-8-carbaldehyde
CID 123249536
2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
CID 146491613
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 164939433
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
CID 158451561
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane
CID 167602326
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)
CID 159292931
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57384148

Frequently Asked Questions

What is the IUPAC name of (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one?
The IUPAC name of (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one (CID 57385916) is (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one.
What is the SMILES notation for (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one?
The canonical SMILES for (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one is Cn1nc2c(c1-c1ccccc1)CCC1=CC(=O)C=C[C@@]12C.
What is the InChIKey of (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one?
The InChIKey is HGTWHSKAWTVZTP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O/c1-19-11-10-15(22)12-14(19)8-9-16-17(21(2)20-18(16)19)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t19-/m0/s1.
What are the key properties of (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one?
(9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one has a molecular weight of 290.37 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2,9a-dimethyl-3-phenyl-4,5-dihydrobenzo[g]indazol-7-one is sourced from PubChem (CID 57385916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).