N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine

C13H17NO3S — CID 115478789

IUPACN-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
SMILESCNC1CCCS(=O)c2cc3c(cc21)OCCO3
InChIInChI=1S/C13H17NO3S/c1-14-10-3-2-6-18(15)13-8-12-11(7-9(10)13)16-4-5-17-12/h7-8,10,14H,2-6H2,1H3
InChIKeyPFUDBVPZNWZALA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.62
Rot. Bonds1

About N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine

N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine (PubChem CID 115478789) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine.

Molecular Properties

Compound NameN-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
PubChem CID115478789
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
SMILESCNC1CCCS(=O)c2cc3c(cc21)OCCO3
InChIInChI=1S/C13H17NO3S/c1-14-10-3-2-6-18(15)13-8-12-11(7-9(10)13)16-4-5-17-12/h7-8,10,14H,2-6H2,1H3
InChIKeyPFUDBVPZNWZALA-UHFFFAOYSA-N
XLogP1.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine with MolForge

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Related Compounds

N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
CID 115478780
6-oxo-N-propan-2-yl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
CID 115478772
N-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-amine
CID 62735808
6,7-difluoro-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 130952274
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
7-methyl-6-oxo-N-propyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
CID 115478782
7-fluoro-N,6-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 107170028
7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61288709
ethane;N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 143399161
7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273339
6-chloro-N,7-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 82461683
7-bromo-6-chloro-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 130820671

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
The IUPAC name of N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine (CID 115478789) is N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine.
What is the SMILES notation for N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
The canonical SMILES for N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine is CNC1CCCS(=O)c2cc3c(cc21)OCCO3.
What is the InChIKey of N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
The InChIKey is PFUDBVPZNWZALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14-10-3-2-6-18(15)13-8-12-11(7-9(10)13)16-4-5-17-12/h7-8,10,14H,2-6H2,1H3.
What are the key properties of N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine has a molecular weight of 267.35 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine is sourced from PubChem (CID 115478789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).