6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

C21H19F2NO5 — CID 146448510

IUPAC6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)C1Cc2c(oc3cc(OC(F)F)ccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H19F2NO5/c1-21(2,3)17-7-12-11-5-4-10(28-20(22)23)6-16(11)29-18(12)14-8-15(25)13(19(26)27)9-24(14)17/h4-6,8-9,17,20H,7H2,1-3H3,(H,26,27)
InChIKeyYSLVMAYAGZPWFV-UHFFFAOYSA-N
MW403.38 g/mol
LogP4.70
Rot. Bonds3

About 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146448510) has the molecular formula C21H19F2NO5 and a molecular weight of 403.38 g/mol. Its IUPAC name is 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
PubChem CID146448510
Molecular FormulaC21H19F2NO5
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)C1Cc2c(oc3cc(OC(F)F)ccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H19F2NO5/c1-21(2,3)17-7-12-11-5-4-10(28-20(22)23)6-16(11)29-18(12)14-8-15(25)13(19(26)27)9-24(14)17/h4-6,8-9,17,20H,7H2,1-3H3,(H,26,27)
InChIKeyYSLVMAYAGZPWFV-UHFFFAOYSA-N
XLogP4.70
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146448510) is 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is CC(C)(C)C1Cc2c(oc3cc(OC(F)F)ccc23)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The InChIKey is YSLVMAYAGZPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5/c1-21(2,3)17-7-12-11-5-4-10(28-20(22)23)6-16(11)29-18(12)14-8-15(25)13(19(26)27)9-24(14)17/h4-6,8-9,17,20H,7H2,1-3H3,(H,26,27).
What are the key properties of 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 403.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146448510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).