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

C21H25FN4O2S — CID 71255618

IUPACN'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCCN)c2c1F
InChIInChI=1S/C21H25FN4O2S/c1-14-6-7-16-20(21(14)22)17(24-9-8-23)12-19(25-16)26-10-11-29(27,28)18-5-3-2-4-15(18)13-26/h2-7,12,27-28H,8-11,13,23H2,1H3,(H,24,25)
InChIKeyASTVVMGKFQVMDX-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)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine

N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine (PubChem CID 71255618) 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)-5-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)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
PubChem CID71255618
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)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCCN)c2c1F
InChIInChI=1S/C21H25FN4O2S/c1-14-6-7-16-20(21(14)22)17(24-9-8-23)12-19(25-16)26-10-11-29(27,28)18-5-3-2-4-15(18)13-26/h2-7,12,27-28H,8-11,13,23H2,1H3,(H,24,25)
InChIKeyASTVVMGKFQVMDX-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)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255304
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 71255802
2-amino-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255811
1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol
CID 71255313
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202
N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide
CID 118363829
N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255240
2-(aminomethyl)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]propane-1,3-diol
CID 118363777
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine
CID 160768107
(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
CID 71254737
4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine
CID 89406185

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-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)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine (CID 71255618) is N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-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)-5-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)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCCN)c2c1F.
What is the InChIKey of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine?
The InChIKey is ASTVVMGKFQVMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-14-6-7-16-20(21(14)22)17(24-9-8-23)12-19(25-16)26-10-11-29(27,28)18-5-3-2-4-15(18)13-26/h2-7,12,27-28H,8-11,13,23H2,1H3,(H,24,25).
What are the key properties of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine?
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-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)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 71255618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).