5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

C18H17N3O3 — CID 167100639

IUPAC5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2c(=O)n(Cc3ccc4oc(=O)n(C)c4c3)n(C)c2c1
InChIInChI=1S/C18H17N3O3/c1-11-4-6-13-14(8-11)20(3)21(17(13)22)10-12-5-7-16-15(9-12)19(2)18(23)24-16/h4-9H,10H2,1-3H3
InChIKeyHJTUBGRGMJJVAZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.14
Rot. Bonds2

About 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 167100639) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID167100639
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2c(=O)n(Cc3ccc4oc(=O)n(C)c4c3)n(C)c2c1
InChIInChI=1S/C18H17N3O3/c1-11-4-6-13-14(8-11)20(3)21(17(13)22)10-12-5-7-16-15(9-12)19(2)18(23)24-16/h4-9H,10H2,1-3H3
InChIKeyHJTUBGRGMJJVAZ-UHFFFAOYSA-N
XLogP2.14
TPSA62.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
2,5-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
CID 110786930
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110792263
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774161
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448

Frequently Asked Questions

What is the IUPAC name of 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 167100639) is 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cc1ccc2c(=O)n(Cc3ccc4oc(=O)n(C)c4c3)n(C)c2c1.
What is the InChIKey of 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is HJTUBGRGMJJVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-4-6-13-14(8-11)20(3)21(17(13)22)10-12-5-7-16-15(9-12)19(2)18(23)24-16/h4-9H,10H2,1-3H3.
What are the key properties of 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 323.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,6-dimethyl-3-oxoindazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 167100639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).