7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

C16H13N3O2 — CID 19992398

IUPAC7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(-c4cccnc4)nc3cc21
InChIInChI=1S/C16H13N3O2/c1-16(2)10-6-12-13(7-11(10)19-15(16)20)21-14(18-12)9-4-3-5-17-8-9/h3-8H,1-2H3,(H,19,20)
InChIKeyWTNZCZSXEKESRP-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.12
Rot. Bonds1

About 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992398) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992398
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(-c4cccnc4)nc3cc21
InChIInChI=1S/C16H13N3O2/c1-16(2)10-6-12-13(7-11(10)19-15(16)20)21-14(18-12)9-4-3-5-17-8-9/h3-8H,1-2H3,(H,19,20)
InChIKeyWTNZCZSXEKESRP-UHFFFAOYSA-N
XLogP3.12
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.12
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-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992398) is 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is CC1(C)C(=O)Nc2cc3oc(-c4cccnc4)nc3cc21.
What is the InChIKey of 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is WTNZCZSXEKESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-16(2)10-6-12-13(7-11(10)19-15(16)20)21-14(18-12)9-4-3-5-17-8-9/h3-8H,1-2H3,(H,19,20).
What are the key properties of 7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
7,7-dimethyl-2-pyridin-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 279.30 g/mol, XLogP of 3.12, 1 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-3-yl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).