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

C18H17N3O2 — CID 19992351

IUPAC7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(CCc4ccncc4)nc3cc21
InChIInChI=1S/C18H17N3O2/c1-18(2)12-9-14-15(10-13(12)21-17(18)22)23-16(20-14)4-3-11-5-7-19-8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22)
InChIKeyILPWAQJUTTVPFS-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.24
Rot. Bonds3

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

7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992351) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992351
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(CCc4ccncc4)nc3cc21
InChIInChI=1S/C18H17N3O2/c1-18(2)12-9-14-15(10-13(12)21-17(18)22)23-16(20-14)4-3-11-5-7-19-8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22)
InChIKeyILPWAQJUTTVPFS-UHFFFAOYSA-N
XLogP3.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.24
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-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992351) is 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is CC1(C)C(=O)Nc2cc3oc(CCc4ccncc4)nc3cc21.
What is the InChIKey of 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is ILPWAQJUTTVPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-18(2)12-9-14-15(10-13(12)21-17(18)22)23-16(20-14)4-3-11-5-7-19-8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 307.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2-pyridin-4-ylethyl)-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).