3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C20H17N3O3 — CID 166784540

IUPAC3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)C1(O)CCN(c3ccc4c(C)noc4c3)C1=N2
InChIInChI=1S/C20H17N3O3/c1-11-3-6-16-15(9-11)18(24)20(25)7-8-23(19(20)21-16)13-4-5-14-12(2)22-26-17(14)10-13/h3-6,9-10,25H,7-8H2,1-2H3
InChIKeyBNTYYAZYIXXODQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.31
Rot. Bonds1

About 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 166784540) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID166784540
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)C1(O)CCN(c3ccc4c(C)noc4c3)C1=N2
InChIInChI=1S/C20H17N3O3/c1-11-3-6-16-15(9-11)18(24)20(25)7-8-23(19(20)21-16)13-4-5-14-12(2)22-26-17(14)10-13/h3-6,9-10,25H,7-8H2,1-2H3
InChIKeyBNTYYAZYIXXODQ-UHFFFAOYSA-N
XLogP3.31
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 166784540) is 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1ccc2c(c1)C(=O)C1(O)CCN(c3ccc4c(C)noc4c3)C1=N2.
What is the InChIKey of 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is BNTYYAZYIXXODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-11-3-6-16-15(9-11)18(24)20(25)7-8-23(19(20)21-16)13-4-5-14-12(2)22-26-17(14)10-13/h3-6,9-10,25H,7-8H2,1-2H3.
What are the key properties of 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 347.37 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 166784540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).