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

C25H27F2N3O4 — CID 142400999

IUPACethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(C(F)F)c3)cc1CC2C(C)(C)C
InChIInChI=1S/C25H27F2N3O4/c1-6-34-23(32)18-13-29-19(10-20(18)31)16-9-21(33-5)17(15-11-28-30(12-15)24(26)27)7-14(16)8-22(29)25(2,3)4/h7,9-13,22,24H,6,8H2,1-5H3
InChIKeyBEXVBVFFLLOIEP-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.10
Rot. Bonds5

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

ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 142400999) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID142400999
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Nameethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(C(F)F)c3)cc1CC2C(C)(C)C
InChIInChI=1S/C25H27F2N3O4/c1-6-34-23(32)18-13-29-19(10-20(18)31)16-9-21(33-5)17(15-11-28-30(12-15)24(26)27)7-14(16)8-22(29)25(2,3)4/h7,9-13,22,24H,6,8H2,1-5H3
InChIKeyBEXVBVFFLLOIEP-UHFFFAOYSA-N
XLogP5.10
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 142400999) is ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(C(F)F)c3)cc1CC2C(C)(C)C.
What is the InChIKey of ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is BEXVBVFFLLOIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-6-34-23(32)18-13-29-19(10-20(18)31)16-9-21(33-5)17(15-11-28-30(12-15)24(26)27)7-14(16)8-22(29)25(2,3)4/h7,9-13,22,24H,6,8H2,1-5H3.
What are the key properties of ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 142400999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).