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

C20H21N3O2 — CID 19992360

IUPAC2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCCCCc1ccnc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)c1
InChIInChI=1S/C20H21N3O2/c1-4-5-6-12-7-8-21-16(9-12)18-22-15-10-13-14(11-17(15)25-18)23-19(24)20(13,2)3/h7-11H,4-6H2,1-3H3,(H,23,24)
InChIKeyYOVPIQNUZUSGRF-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.46
Rot. Bonds4

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

2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992360) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992360
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCCCCc1ccnc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)c1
InChIInChI=1S/C20H21N3O2/c1-4-5-6-12-7-8-21-16(9-12)18-22-15-10-13-14(11-17(15)25-18)23-19(24)20(13,2)3/h7-11H,4-6H2,1-3H3,(H,23,24)
InChIKeyYOVPIQNUZUSGRF-UHFFFAOYSA-N
XLogP4.46
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992360) is 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is CCCCc1ccnc(-c2nc3cc4c(cc3o2)NC(=O)C4(C)C)c1.
What is the InChIKey of 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is YOVPIQNUZUSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-5-6-12-7-8-21-16(9-12)18-22-15-10-13-14(11-17(15)25-18)23-19(24)20(13,2)3/h7-11H,4-6H2,1-3H3,(H,23,24).
What are the key properties of 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 335.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).