methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate

C21H20FN3O4 — CID 92760872

IUPACmethyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CC(=O)N3CCc4c(F)cccc4[C@H]3C2)cc1
InChIInChI=1S/C21H20FN3O4/c1-29-20(27)13-5-7-14(8-6-13)23-21(28)24-11-18-16-3-2-4-17(22)15(16)9-10-25(18)19(26)12-24/h2-8,18H,9-12H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyLQLNSCKUYBHTEB-GOSISDBHSA-N
MW397.41 g/mol
LogP2.59
Rot. Bonds2

About methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate

methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 92760872) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate
PubChem CID92760872
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Namemethyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CC(=O)N3CCc4c(F)cccc4[C@H]3C2)cc1
InChIInChI=1S/C21H20FN3O4/c1-29-20(27)13-5-7-14(8-6-13)23-21(28)24-11-18-16-3-2-4-17(22)15(16)9-10-25(18)19(26)12-24/h2-8,18H,9-12H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyLQLNSCKUYBHTEB-GOSISDBHSA-N
XLogP2.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46103758
2-(cyclohexanecarbonyl)-8-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 72793689
9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid
CID 141471371
methyl 4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino)benzoate
CID 71992678
methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29139330
methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111851
methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 167779185
5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline
CID 154872341
(9aR)-N-(3-acetylphenyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 125158789
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013
methyl 4-[[(2R)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 94878692
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate (CID 92760872) is methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CC(=O)N3CCc4c(F)cccc4[C@H]3C2)cc1.
What is the InChIKey of methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is LQLNSCKUYBHTEB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-29-20(27)13-5-7-14(8-6-13)23-21(28)24-11-18-16-3-2-4-17(22)15(16)9-10-25(18)19(26)12-24/h2-8,18H,9-12H2,1H3,(H,23,28)/t18-/m1/s1.
What are the key properties of methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate?
methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 397.41 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92760872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).