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

C24H26FN3OS — CID 11363149

IUPAC8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Cc3sc4ccccc4c32)CCN1C
InChIInChI=1S/C24H26FN3OS/c1-27-10-11-28(15-18(27)9-12-29-2)24-23-19-5-3-4-6-21(19)30-22(23)14-16-13-17(25)7-8-20(16)26-24/h3-8,13,18H,9-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyNOQKFJMLXAHIAS-SFHVURJKSA-N
MW423.56 g/mol
LogP4.68
Rot. Bonds3

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

8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine (PubChem CID 11363149) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine.

Molecular Properties

Compound Name8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine
PubChem CID11363149
Molecular FormulaC24H26FN3OS
Molecular Weight423.56 g/mol
Exact Mass423.18
IUPAC Name8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Cc3sc4ccccc4c32)CCN1C
InChIInChI=1S/C24H26FN3OS/c1-27-10-11-28(15-18(27)9-12-29-2)24-23-19-5-3-4-6-21(19)30-22(23)14-16-13-17(25)7-8-20(16)26-24/h3-8,13,18H,9-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyNOQKFJMLXAHIAS-SFHVURJKSA-N
XLogP4.68
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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[3,2-c][1]benzazepine?
The IUPAC name of 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine (CID 11363149) is 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine.
What is the SMILES notation for 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine?
The canonical SMILES for 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine is COCC[C@H]1CN(C2=Nc3ccc(F)cc3Cc3sc4ccccc4c32)CCN1C.
What is the InChIKey of 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine?
The InChIKey is NOQKFJMLXAHIAS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-27-10-11-28(15-18(27)9-12-29-2)24-23-19-5-3-4-6-21(19)30-22(23)14-16-13-17(25)7-8-20(16)26-24/h3-8,13,18H,9-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine?
8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine has a molecular weight of 423.56 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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[3,2-c][1]benzazepine is sourced from PubChem (CID 11363149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).