2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol

C21H22FN3O3S — CID 71254601

IUPAC2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol
SMILESCc1cc2c(NCCO)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2cc1F
InChIInChI=1S/C21H22FN3O3S/c1-14-10-16-18(23-6-8-26)12-21(24-19(16)11-17(14)22)25-7-9-29(27,28)20-5-3-2-4-15(20)13-25/h2-5,10-12,26H,6-9,13H2,1H3,(H,23,24)
InChIKeyIITOFNNLPUAMEB-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.88
Rot. Bonds4

About 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol

2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol (PubChem CID 71254601) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol
PubChem CID71254601
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol
SMILESCc1cc2c(NCCO)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2cc1F
InChIInChI=1S/C21H22FN3O3S/c1-14-10-16-18(23-6-8-26)12-21(24-19(16)11-17(14)22)25-7-9-29(27,28)20-5-3-2-4-15(20)13-25/h2-5,10-12,26H,6-9,13H2,1H3,(H,23,24)
InChIKeyIITOFNNLPUAMEB-UHFFFAOYSA-N
XLogP2.88
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol (CID 71254601) is 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol is Cc1cc2c(NCCO)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2cc1F.
What is the InChIKey of 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol?
The InChIKey is IITOFNNLPUAMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-14-10-16-18(23-6-8-26)12-21(24-19(16)11-17(14)22)25-7-9-29(27,28)20-5-3-2-4-15(20)13-25/h2-5,10-12,26H,6-9,13H2,1H3,(H,23,24).
What are the key properties of 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol?
2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol has a molecular weight of 415.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol is sourced from PubChem (CID 71254601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).