N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine

C21H25FN4O2S — CID 71255303

IUPACN'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1cc2c(NCCN)cc(N3CCS(O)(O)c4ccccc4C3)nc2cc1F
InChIInChI=1S/C21H25FN4O2S/c1-14-10-16-18(24-7-6-23)12-21(25-19(16)11-17(14)22)26-8-9-29(27,28)20-5-3-2-4-15(20)13-26/h2-5,10-12,27-28H,6-9,13,23H2,1H3,(H,24,25)
InChIKeyAYOZASGAFZNEOP-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.18
Rot. Bonds4

About N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine

N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine (PubChem CID 71255303) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
PubChem CID71255303
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC NameN'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1cc2c(NCCN)cc(N3CCS(O)(O)c4ccccc4C3)nc2cc1F
InChIInChI=1S/C21H25FN4O2S/c1-14-10-16-18(24-7-6-23)12-21(25-19(16)11-17(14)22)26-8-9-29(27,28)20-5-3-2-4-15(20)13-26/h2-5,10-12,27-28H,6-9,13,23H2,1H3,(H,24,25)
InChIKeyAYOZASGAFZNEOP-UHFFFAOYSA-N
XLogP4.18
TPSA94.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine (CID 71255303) is N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine is Cc1cc2c(NCCN)cc(N3CCS(O)(O)c4ccccc4C3)nc2cc1F.
What is the InChIKey of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine?
The InChIKey is AYOZASGAFZNEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-14-10-16-18(24-7-6-23)12-21(25-19(16)11-17(14)22)26-8-9-29(27,28)20-5-3-2-4-15(20)13-26/h2-5,10-12,27-28H,6-9,13,23H2,1H3,(H,24,25).
What are the key properties of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine?
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine has a molecular weight of 416.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 71255303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).