6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione

C21H20F2N2O6 — CID 31582782

IUPAC6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione
SMILESCOc1cc(CN(C)CN2C(=O)C(=O)c3cc4c(cc32)OCCO4)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O6/c1-24(10-12-3-4-15(31-21(22)23)16(7-12)28-2)11-25-14-9-18-17(29-5-6-30-18)8-13(14)19(26)20(25)27/h3-4,7-9,21H,5-6,10-11H2,1-2H3
InChIKeyDSPVXOGYSFDEIG-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.69
Rot. Bonds7

About 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione

6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione (PubChem CID 31582782) has the molecular formula C21H20F2N2O6 and a molecular weight of 434.40 g/mol. Its IUPAC name is 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione.

Molecular Properties

Compound Name6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione
PubChem CID31582782
Molecular FormulaC21H20F2N2O6
Molecular Weight434.40 g/mol
Exact Mass434.13
IUPAC Name6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione
SMILESCOc1cc(CN(C)CN2C(=O)C(=O)c3cc4c(cc32)OCCO4)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O6/c1-24(10-12-3-4-15(31-21(22)23)16(7-12)28-2)11-25-14-9-18-17(29-5-6-30-18)8-13(14)19(26)20(25)27/h3-4,7-9,21H,5-6,10-11H2,1-2H3
InChIKeyDSPVXOGYSFDEIG-UHFFFAOYSA-N
XLogP2.69
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 27082474
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17473788
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 27082496
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157
1-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-methoxyindole-2,3-dione
CID 32773430
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 55567495
1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5-methylindole-2,3-dione
CID 9234389
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
CID 43042432
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
CID 78789134

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione?
The IUPAC name of 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione (CID 31582782) is 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione.
What is the SMILES notation for 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione?
The canonical SMILES for 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione is COc1cc(CN(C)CN2C(=O)C(=O)c3cc4c(cc32)OCCO4)ccc1OC(F)F.
What is the InChIKey of 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione?
The InChIKey is DSPVXOGYSFDEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O6/c1-24(10-12-3-4-15(31-21(22)23)16(7-12)28-2)11-25-14-9-18-17(29-5-6-30-18)8-13(14)19(26)20(25)27/h3-4,7-9,21H,5-6,10-11H2,1-2H3.
What are the key properties of 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione?
6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione has a molecular weight of 434.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione is sourced from PubChem (CID 31582782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).