tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate

C25H36FN3O5 — CID 68620802

IUPACtert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
SMILESCOc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(N3CC(CF)CC3=O)CN1CC2
InChIInChI=1S/C25H36FN3O5/c1-25(2,3)34-24(31)27-18-11-19-17-10-22(33-5)21(32-4)9-16(17)6-7-28(19)14-20(18)29-13-15(12-26)8-23(29)30/h9-10,15,18-20H,6-8,11-14H2,1-5H3,(H,27,31)
InChIKeyZKBIZSYATOJUSX-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate

tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate (PubChem CID 68620802) has the molecular formula C25H36FN3O5 and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
PubChem CID68620802
Molecular FormulaC25H36FN3O5
Molecular Weight477.58 g/mol
Exact Mass477.26
IUPAC Nametert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
SMILESCOc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(N3CC(CF)CC3=O)CN1CC2
InChIInChI=1S/C25H36FN3O5/c1-25(2,3)34-24(31)27-18-11-19-17-10-22(33-5)21(32-4)9-16(17)6-7-28(19)14-20(18)29-13-15(12-26)8-23(29)30/h9-10,15,18-20H,6-8,11-14H2,1-5H3,(H,27,31)
InChIKeyZKBIZSYATOJUSX-UHFFFAOYSA-N
XLogP3.09
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 67149601
tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68620901
tert-butyl N-[9,10-dimethoxy-3-(6-oxo-2,3-dihydropyridin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68621897
2,2,2-trifluoroethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 67122892
(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 66726063
tert-butyl N-[3-(4-chloropentanoylamino)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68622299
benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate
CID 69034507
tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 158287073
tert-butyl N-[9,10-dimethoxy-3-(1,3-thiazolidine-3-carbonyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68621036
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155253340
[(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane
CID 160576155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate (CID 68620802) is tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate is COc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(N3CC(CF)CC3=O)CN1CC2.
What is the InChIKey of tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The InChIKey is ZKBIZSYATOJUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O5/c1-25(2,3)34-24(31)27-18-11-19-17-10-22(33-5)21(32-4)9-16(17)6-7-28(19)14-20(18)29-13-15(12-26)8-23(29)30/h9-10,15,18-20H,6-8,11-14H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate has a molecular weight of 477.58 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate is sourced from PubChem (CID 68620802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).