7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one

C38H39N3O5 — CID 167699198

IUPAC7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one
SMILESC[C@H]1NC(=O)Cc2ccccc21.Cc1ccc2c(c1)CC(=O)CC2.Cc1cccc2[nH]c(=O)oc12.Cc1cccc2c1CC(=O)N2
InChIInChI=1S/C11H12O.C10H11NO.C9H9NO.C8H7NO2/c1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-7-9-5-3-2-4-8(9)6-10(12)11-7;1-6-3-2-4-8-7(6)5-9(11)10-8;1-5-3-2-4-6-7(5)11-8(10)9-6/h2-3,6H,4-5,7H2,1H3;2-5,7H,6H2,1H3,(H,11,12);2-4H,5H2,1H3,(H,10,11);2-4H,1H3,(H,9,10)/t;7-;;/m.1../s1
InChIKeyYCWKNYHUYNINGR-YGPBBXEFSA-N
MW617.75 g/mol
LogP6.39
Rot. Bonds

About 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one

7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 167699198) has the molecular formula C38H39N3O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one
PubChem CID167699198
Molecular FormulaC38H39N3O5
Molecular Weight617.75 g/mol
Exact Mass617.29
IUPAC Name7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one
SMILESC[C@H]1NC(=O)Cc2ccccc21.Cc1ccc2c(c1)CC(=O)CC2.Cc1cccc2[nH]c(=O)oc12.Cc1cccc2c1CC(=O)N2
InChIInChI=1S/C11H12O.C10H11NO.C9H9NO.C8H7NO2/c1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-7-9-5-3-2-4-8(9)6-10(12)11-7;1-6-3-2-4-8-7(6)5-9(11)10-8;1-5-3-2-4-6-7(5)11-8(10)9-6/h2-3,6H,4-5,7H2,1H3;2-5,7H,6H2,1H3,(H,11,12);2-4H,5H2,1H3,(H,10,11);2-4H,1H3,(H,9,10)/t;7-;;/m.1../s1
InChIKeyYCWKNYHUYNINGR-YGPBBXEFSA-N
XLogP6.39
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one (CID 167699198) is 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one is C[C@H]1NC(=O)Cc2ccccc21.Cc1ccc2c(c1)CC(=O)CC2.Cc1cccc2[nH]c(=O)oc12.Cc1cccc2c1CC(=O)N2.
What is the InChIKey of 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is YCWKNYHUYNINGR-YGPBBXEFSA-N. The full InChI is InChI=1S/C11H12O.C10H11NO.C9H9NO.C8H7NO2/c1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-7-9-5-3-2-4-8(9)6-10(12)11-7;1-6-3-2-4-8-7(6)5-9(11)10-8;1-5-3-2-4-6-7(5)11-8(10)9-6/h2-3,6H,4-5,7H2,1H3;2-5,7H,6H2,1H3,(H,11,12);2-4H,5H2,1H3,(H,10,11);2-4H,1H3,(H,9,10)/t;7-;;/m.1../s1.
What are the key properties of 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one?
7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 617.75 g/mol, XLogP of 6.39, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydroindol-2-one;(1R)-1-methyl-2,4-dihydro-1H-isoquinolin-3-one;7-methyl-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 167699198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).