ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C25H31F2NO4 — CID 134425769

IUPACethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESC=C1C=C2c3cc(OC)c(OC(F)(F)CC)cc3CC(C(C)(C)C)N2C=C1C(=O)OCC
InChIInChI=1S/C25H31F2NO4/c1-8-25(26,27)32-21-11-16-12-22(24(4,5)6)28-14-18(23(29)31-9-2)15(3)10-19(28)17(16)13-20(21)30-7/h10-11,13-14,22H,3,8-9,12H2,1-2,4-7H3
InChIKeyHBFBMZQOLOJPGZ-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.71
Rot. Bonds6

About ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 134425769) has the molecular formula C25H31F2NO4 and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID134425769
Molecular FormulaC25H31F2NO4
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Nameethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESC=C1C=C2c3cc(OC)c(OC(F)(F)CC)cc3CC(C(C)(C)C)N2C=C1C(=O)OCC
InChIInChI=1S/C25H31F2NO4/c1-8-25(26,27)32-21-11-16-12-22(24(4,5)6)28-14-18(23(29)31-9-2)15(3)10-19(28)17(16)13-20(21)30-7/h10-11,13-14,22H,3,8-9,12H2,1-2,4-7H3
InChIKeyHBFBMZQOLOJPGZ-UHFFFAOYSA-N
XLogP5.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134425399
(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine
CID 135228913
ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118252122
1-[10-methoxy-9-methyl-6-(1-methylcyclopropyl)-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethanone
CID 134425589
ethyl 6-tert-butyl-9-(4-hydroxybut-2-ynoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252023
ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142613520
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224029
ethyl 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-(2,2,2-trifluoroethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301645
ethyl 6-tert-butyl-10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224036
ethyl 9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252044
ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 162152298

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 134425769) is ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is C=C1C=C2c3cc(OC)c(OC(F)(F)CC)cc3CC(C(C)(C)C)N2C=C1C(=O)OCC.
What is the InChIKey of ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is HBFBMZQOLOJPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO4/c1-8-25(26,27)32-21-11-16-12-22(24(4,5)6)28-14-18(23(29)31-9-2)15(3)10-19(28)17(16)13-20(21)30-7/h10-11,13-14,22H,3,8-9,12H2,1-2,4-7H3.
What are the key properties of ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 134425769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).