1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one

C27H22FN3OS — CID 175824561

IUPAC1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2cc(F)ccc2sc2cnc3cccc(N4CCN(Cc5ccccc5)CC4)c3c12
InChIInChI=1S/C27H22FN3OS/c28-19-9-10-23-20(15-19)27(32)26-24(33-23)16-29-21-7-4-8-22(25(21)26)31-13-11-30(12-14-31)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2
InChIKeyVDVUVIZZDXOYMS-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.42
Rot. Bonds3

About 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one

1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one (PubChem CID 175824561) has the molecular formula C27H22FN3OS and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one
PubChem CID175824561
Molecular FormulaC27H22FN3OS
Molecular Weight455.56 g/mol
Exact Mass455.15
IUPAC Name1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2cc(F)ccc2sc2cnc3cccc(N4CCN(Cc5ccccc5)CC4)c3c12
InChIInChI=1S/C27H22FN3OS/c28-19-9-10-23-20(15-19)27(32)26-24(33-23)16-29-21-7-4-8-22(25(21)26)31-13-11-30(12-14-31)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2
InChIKeyVDVUVIZZDXOYMS-UHFFFAOYSA-N
XLogP5.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one (CID 175824561) is 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one is O=c1c2cc(F)ccc2sc2cnc3cccc(N4CCN(Cc5ccccc5)CC4)c3c12.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one?
The InChIKey is VDVUVIZZDXOYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3OS/c28-19-9-10-23-20(15-19)27(32)26-24(33-23)16-29-21-7-4-8-22(25(21)26)31-13-11-30(12-14-31)17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one?
1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one has a molecular weight of 455.56 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-10-fluorothiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 175824561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).