N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine

C21H21ClF2N4S — CID 144525446

IUPACN'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine
SMILESNCC(F)(F)CNc1cc(N2CCSc3ccccc3C2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClF2N4S/c22-15-5-6-17-16(9-15)18(26-13-21(23,24)12-25)10-20(27-17)28-7-8-29-19-4-2-1-3-14(19)11-28/h1-6,9-10H,7-8,11-13,25H2,(H,26,27)
InChIKeyCQSBFVGENGLJJO-UHFFFAOYSA-N
MW434.94 g/mol
LogP5.01
Rot. Bonds5

About N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine

N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine (PubChem CID 144525446) has the molecular formula C21H21ClF2N4S and a molecular weight of 434.94 g/mol. Its IUPAC name is N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine.

Molecular Properties

Compound NameN'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine
PubChem CID144525446
Molecular FormulaC21H21ClF2N4S
Molecular Weight434.94 g/mol
Exact Mass434.11
IUPAC NameN'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine
SMILESNCC(F)(F)CNc1cc(N2CCSc3ccccc3C2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClF2N4S/c22-15-5-6-17-16(9-15)18(26-13-21(23,24)12-25)10-20(27-17)28-7-8-29-19-4-2-1-3-14(19)11-28/h1-6,9-10H,7-8,11-13,25H2,(H,26,27)
InChIKeyCQSBFVGENGLJJO-UHFFFAOYSA-N
XLogP5.01
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine
CID 144525307
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
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 154464023
4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
CID 71255470
N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
CID 144525497
[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinazolin-6-yl]methanetriol
CID 144525213
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
CID 71254489
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 144525222
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
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-(2,2,2-trifluoroethoxy)quinazoline-6-carbaldehyde
CID 166671729
3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol
CID 71255121

Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine?
The IUPAC name of N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine (CID 144525446) is N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine.
What is the SMILES notation for N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine?
The canonical SMILES for N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine is NCC(F)(F)CNc1cc(N2CCSc3ccccc3C2)nc2ccc(Cl)cc12.
What is the InChIKey of N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine?
The InChIKey is CQSBFVGENGLJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4S/c22-15-5-6-17-16(9-15)18(26-13-21(23,24)12-25)10-20(27-17)28-7-8-29-19-4-2-1-3-14(19)11-28/h1-6,9-10H,7-8,11-13,25H2,(H,26,27).
What are the key properties of N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine?
N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine has a molecular weight of 434.94 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine is sourced from PubChem (CID 144525446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).