8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine

C23H25FN4OS — CID 58625937

IUPAC8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3sc4ccccc4c32)CCN1C
InChIInChI=1S/C23H25FN4OS/c1-27-10-11-28(14-16(27)9-12-29-2)22-21-17-5-3-4-6-20(17)30-23(21)26-19-13-15(24)7-8-18(19)25-22/h3-8,13,16,26H,9-12,14H2,1-2H3/t16-/m0/s1
InChIKeyXGQCEADAWVQKKB-INIZCTEOSA-N
MW424.55 g/mol
LogP4.83
Rot. Bonds3

About 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine

8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine (PubChem CID 58625937) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
PubChem CID58625937
Molecular FormulaC23H25FN4OS
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3sc4ccccc4c32)CCN1C
InChIInChI=1S/C23H25FN4OS/c1-27-10-11-28(14-16(27)9-12-29-2)22-21-17-5-3-4-6-20(17)30-23(21)26-19-13-15(24)7-8-18(19)25-22/h3-8,13,16,26H,9-12,14H2,1-2H3/t16-/m0/s1
InChIKeyXGQCEADAWVQKKB-INIZCTEOSA-N
XLogP4.83
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The IUPAC name of 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine (CID 58625937) is 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine is COCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3sc4ccccc4c32)CCN1C.
What is the InChIKey of 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
The InChIKey is XGQCEADAWVQKKB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-27-10-11-28(14-16(27)9-12-29-2)22-21-17-5-3-4-6-20(17)30-23(21)26-19-13-15(24)7-8-18(19)25-22/h3-8,13,16,26H,9-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine?
8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine has a molecular weight of 424.55 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 58625937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).