6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C23H23F2N3O4 — CID 135228725

IUPAC6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C(F)F)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H23F2N3O4/c1-23(2,3)20-6-12-5-15(13-9-26-28(10-13)22(24)25)19(32-4)7-14(12)17-8-18(29)16(21(30)31)11-27(17)20/h5,7-11,20,22H,6H2,1-4H3,(H,30,31)
InChIKeyBYGOUNDCMMJJSZ-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.62
Rot. Bonds4

About 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 135228725) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID135228725
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(C(F)F)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H23F2N3O4/c1-23(2,3)20-6-12-5-15(13-9-26-28(10-13)22(24)25)19(32-4)7-14(12)17-8-18(29)16(21(30)31)11-27(17)20/h5,7-11,20,22H,6H2,1-4H3,(H,30,31)
InChIKeyBYGOUNDCMMJJSZ-UHFFFAOYSA-N
XLogP4.62
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 135228725) is 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1-c1cnn(C(F)F)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is BYGOUNDCMMJJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-23(2,3)20-6-12-5-15(13-9-26-28(10-13)22(24)25)19(32-4)7-14(12)17-8-18(29)16(21(30)31)11-27(17)20/h5,7-11,20,22H,6H2,1-4H3,(H,30,31).
What are the key properties of 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 135228725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).