4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one

C20H19N3O3S — CID 154969186

IUPAC4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
SMILESCSc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c2c(c1)N(C)C(=O)C1(CC1)O2
InChIInChI=1S/C20H19N3O3S/c1-22-10-14(12-4-7-21-16(12)18(22)24)13-8-11(27-3)9-15-17(13)26-20(5-6-20)19(25)23(15)2/h4,7-10,21H,5-6H2,1-3H3
InChIKeyFYMCUZMGDKLTEU-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.14
Rot. Bonds2

About 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one

4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one (PubChem CID 154969186) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
PubChem CID154969186
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
SMILESCSc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c2c(c1)N(C)C(=O)C1(CC1)O2
InChIInChI=1S/C20H19N3O3S/c1-22-10-14(12-4-7-21-16(12)18(22)24)13-8-11(27-3)9-15-17(13)26-20(5-6-20)19(25)23(15)2/h4,7-10,21H,5-6H2,1-3H3
InChIKeyFYMCUZMGDKLTEU-UHFFFAOYSA-N
XLogP3.14
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The IUPAC name of 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one (CID 154969186) is 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The canonical SMILES for 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one is CSc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c2c(c1)N(C)C(=O)C1(CC1)O2.
What is the InChIKey of 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The InChIKey is FYMCUZMGDKLTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-22-10-14(12-4-7-21-16(12)18(22)24)13-8-11(27-3)9-15-17(13)26-20(5-6-20)19(25)23(15)2/h4,7-10,21H,5-6H2,1-3H3.
What are the key properties of 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one has a molecular weight of 381.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 154969186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).