butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C29H34FN3O4S — CID 154983812

IUPACbutan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCC(C)OC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnc(N4CC(F)C4)s3)cc1CC2C(C)(C)C
InChIInChI=1S/C29H34FN3O4S/c1-7-16(2)37-27(35)21-15-33-22(11-23(21)34)19-10-24(36-6)20(8-17(19)9-26(33)29(3,4)5)25-12-31-28(38-25)32-13-18(30)14-32/h8,10-12,15-16,18,26H,7,9,13-14H2,1-6H3
InChIKeyLKOMCFPYBNAWBI-UHFFFAOYSA-N
MW539.67 g/mol
LogP5.90
Rot. Bonds6

About butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 154983812) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID154983812
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Namebutan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCC(C)OC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnc(N4CC(F)C4)s3)cc1CC2C(C)(C)C
InChIInChI=1S/C29H34FN3O4S/c1-7-16(2)37-27(35)21-15-33-22(11-23(21)34)19-10-24(36-6)20(8-17(19)9-26(33)29(3,4)5)25-12-31-28(38-25)32-13-18(30)14-32/h8,10-12,15-16,18,26H,7,9,13-14H2,1-6H3
InChIKeyLKOMCFPYBNAWBI-UHFFFAOYSA-N
XLogP5.90
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 154983812) is butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCC(C)OC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnc(N4CC(F)C4)s3)cc1CC2C(C)(C)C.
What is the InChIKey of butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is LKOMCFPYBNAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-7-16(2)37-27(35)21-15-33-22(11-23(21)34)19-10-24(36-6)20(8-17(19)9-26(33)29(3,4)5)25-12-31-28(38-25)32-13-18(30)14-32/h8,10-12,15-16,18,26H,7,9,13-14H2,1-6H3.
What are the key properties of butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 6-tert-butyl-9-[2-(3-fluoroazetidin-1-yl)-1,3-thiazol-5-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 154983812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).