(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

C14H11F2N3O3S — CID 95147058

IUPAC(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESNc1nc2c(s1)[C@@H](c1ccc3c(c1)OC(F)(F)O3)CC(=O)NC2
InChIInChI=1S/C14H11F2N3O3S/c15-14(16)21-9-2-1-6(3-10(9)22-14)7-4-11(20)18-5-8-12(7)23-13(17)19-8/h1-3,7H,4-5H2,(H2,17,19)(H,18,20)/t7-/m1/s1
InChIKeyQEGIJMWQHDCRJW-SSDOTTSWSA-N
MW339.32 g/mol
LogP2.20
Rot. Bonds1

About (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 95147058) has the molecular formula C14H11F2N3O3S and a molecular weight of 339.32 g/mol. Its IUPAC name is (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID95147058
Molecular FormulaC14H11F2N3O3S
Molecular Weight339.32 g/mol
Exact Mass339.05
IUPAC Name(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESNc1nc2c(s1)[C@@H](c1ccc3c(c1)OC(F)(F)O3)CC(=O)NC2
InChIInChI=1S/C14H11F2N3O3S/c15-14(16)21-9-2-1-6(3-10(9)22-14)7-4-11(20)18-5-8-12(7)23-13(17)19-8/h1-3,7H,4-5H2,(H2,17,19)(H,18,20)/t7-/m1/s1
InChIKeyQEGIJMWQHDCRJW-SSDOTTSWSA-N
XLogP2.20
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one with MolForge

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Related Compounds

(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95132556
ethyl 2-[[5-[(8S)-2-amino-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]pyrimidin-2-yl]-methylamino]acetate
CID 95122602
2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50974314
2-amino-8-[4-(2-imidazol-1-ylethoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50975456
(7R)-2-amino-7-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 39340520
(8R)-2-amino-8-dibenzofuran-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123446
(8S)-2-amino-8-(2-methyl-4-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125982
(7S)-2-amino-7-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42591026
(8R)-2-amino-8-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95133157
(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95121810
8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50974585
(7S)-2-amino-7-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 26342138

Frequently Asked Questions

What is the IUPAC name of (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 95147058) is (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is Nc1nc2c(s1)[C@@H](c1ccc3c(c1)OC(F)(F)O3)CC(=O)NC2.
What is the InChIKey of (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is QEGIJMWQHDCRJW-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H11F2N3O3S/c15-14(16)21-9-2-1-6(3-10(9)22-14)7-4-11(20)18-5-8-12(7)23-13(17)19-8/h1-3,7H,4-5H2,(H2,17,19)(H,18,20)/t7-/m1/s1.
What are the key properties of (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 339.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 95147058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).