N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

C19H16ClF2N3OS — CID 71957529

IUPACN-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
SMILESO=C1CN(C(=S)Nc2cc(Cl)ccc2F)CC2c3cc(F)ccc3CCN12
InChIInChI=1S/C19H16ClF2N3OS/c20-12-2-4-15(22)16(7-12)23-19(27)24-9-17-14-8-13(21)3-1-11(14)5-6-25(17)18(26)10-24/h1-4,7-8,17H,5-6,9-10H2,(H,23,27)
InChIKeyHHTGJMDQHSTUQM-UHFFFAOYSA-N
MW407.87 g/mol
LogP3.76
Rot. Bonds1

About N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide (PubChem CID 71957529) has the molecular formula C19H16ClF2N3OS and a molecular weight of 407.87 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
PubChem CID71957529
Molecular FormulaC19H16ClF2N3OS
Molecular Weight407.87 g/mol
Exact Mass407.07
IUPAC NameN-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
SMILESO=C1CN(C(=S)Nc2cc(Cl)ccc2F)CC2c3cc(F)ccc3CCN12
InChIInChI=1S/C19H16ClF2N3OS/c20-12-2-4-15(22)16(7-12)23-19(27)24-9-17-14-8-13(21)3-1-11(14)5-6-25(17)18(26)10-24/h1-4,7-8,17H,5-6,9-10H2,(H,23,27)
InChIKeyHHTGJMDQHSTUQM-UHFFFAOYSA-N
XLogP3.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide (CID 71957529) is N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide is O=C1CN(C(=S)Nc2cc(Cl)ccc2F)CC2c3cc(F)ccc3CCN12.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
The InChIKey is HHTGJMDQHSTUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3OS/c20-12-2-4-15(22)16(7-12)23-19(27)24-9-17-14-8-13(21)3-1-11(14)5-6-25(17)18(26)10-24/h1-4,7-8,17H,5-6,9-10H2,(H,23,27).
What are the key properties of N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide has a molecular weight of 407.87 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-10-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide is sourced from PubChem (CID 71957529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).