7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

C17H15N3O2 — CID 19992378

IUPAC7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(Cc4ccncc4)nc3cc21
InChIInChI=1S/C17H15N3O2/c1-17(2)11-8-13-14(9-12(11)20-16(17)21)22-15(19-13)7-10-3-5-18-6-4-10/h3-6,8-9H,7H2,1-2H3,(H,20,21)
InChIKeyRAQYTGHYOCDKOC-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.04
Rot. Bonds2

About 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992378) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992378
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(Cc4ccncc4)nc3cc21
InChIInChI=1S/C17H15N3O2/c1-17(2)11-8-13-14(9-12(11)20-16(17)21)22-15(19-13)7-10-3-5-18-6-4-10/h3-6,8-9H,7H2,1-2H3,(H,20,21)
InChIKeyRAQYTGHYOCDKOC-UHFFFAOYSA-N
XLogP3.04
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992378) is 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is CC1(C)C(=O)Nc2cc3oc(Cc4ccncc4)nc3cc21.
What is the InChIKey of 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is RAQYTGHYOCDKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-17(2)11-8-13-14(9-12(11)20-16(17)21)22-15(19-13)7-10-3-5-18-6-4-10/h3-6,8-9H,7H2,1-2H3,(H,20,21).
What are the key properties of 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 293.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(pyridin-4-ylmethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).