methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate

C22H19NO3 — CID 11024415

IUPACmethyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
SMILESCOC(=O)c1c2c(cc3ccc(C)cc13)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H19NO3/c1-14-8-9-16-11-17-13-23(12-15-6-4-3-5-7-15)21(24)19(17)20(18(16)10-14)22(25)26-2/h3-11H,12-13H2,1-2H3
InChIKeyRWDNLSZUQSESLH-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.09
Rot. Bonds3

About methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate

methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate (PubChem CID 11024415) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
PubChem CID11024415
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Namemethyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
SMILESCOC(=O)c1c2c(cc3ccc(C)cc13)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H19NO3/c1-14-8-9-16-11-17-13-23(12-15-6-4-3-5-7-15)21(24)19(17)20(18(16)10-14)22(25)26-2/h3-11H,12-13H2,1-2H3
InChIKeyRWDNLSZUQSESLH-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate
CID 177458793
methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
CID 73438716
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
2-benzyl-5-fluoro-7-methyl-3H-isoindol-1-one;ethane
CID 91183903
9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate
CID 160987325
methyl 1-oxo-6,7-diphenyl-2-propyl-3H-isoindole-5-carboxylate
CID 11047280
methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate
CID 142908173
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
CID 158130333
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(4-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
CID 56588924
methyl 1-benzyl-4-hydroxy-6-oxo-2,5-dihydropyridine-3-carboxylate
CID 70295519

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate?
The IUPAC name of methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate (CID 11024415) is methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate is COC(=O)c1c2c(cc3ccc(C)cc13)CN(Cc1ccccc1)C2=O.
What is the InChIKey of methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate?
The InChIKey is RWDNLSZUQSESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-14-8-9-16-11-17-13-23(12-15-6-4-3-5-7-15)21(24)19(17)20(18(16)10-14)22(25)26-2/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate?
methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate is sourced from PubChem (CID 11024415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).