tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid

C21H22FN3O3 — CID 170346848

IUPACtert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid
SMILESCC(C)(C)c1cc2oc3c(C#N)c(N(C(=O)O)C(C)(C)C)ccc3c2nc1F
InChIInChI=1S/C21H22FN3O3/c1-20(2,3)13-9-15-16(24-18(13)22)11-7-8-14(12(10-23)17(11)28-15)25(19(26)27)21(4,5)6/h7-9H,1-6H3,(H,26,27)
InChIKeyODKWDIWGHITNJD-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.57
Rot. Bonds1

About tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid

tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid (PubChem CID 170346848) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid
PubChem CID170346848
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Nametert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid
SMILESCC(C)(C)c1cc2oc3c(C#N)c(N(C(=O)O)C(C)(C)C)ccc3c2nc1F
InChIInChI=1S/C21H22FN3O3/c1-20(2,3)13-9-15-16(24-18(13)22)11-7-8-14(12(10-23)17(11)28-15)25(19(26)27)21(4,5)6/h7-9H,1-6H3,(H,26,27)
InChIKeyODKWDIWGHITNJD-UHFFFAOYSA-N
XLogP5.57
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid?
The IUPAC name of tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid (CID 170346848) is tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid.
What is the SMILES notation for tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid?
The canonical SMILES for tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid is CC(C)(C)c1cc2oc3c(C#N)c(N(C(=O)O)C(C)(C)C)ccc3c2nc1F.
What is the InChIKey of tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid?
The InChIKey is ODKWDIWGHITNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-20(2,3)13-9-15-16(24-18(13)22)11-7-8-14(12(10-23)17(11)28-15)25(19(26)27)21(4,5)6/h7-9H,1-6H3,(H,26,27).
What are the key properties of tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid?
tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid has a molecular weight of 383.42 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid is sourced from PubChem (CID 170346848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).