2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

C23H28N2O7 — CID 74380783

IUPAC2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCONCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIInChI=1S/C23H28N2O7/c1-28-18-9-7-14-15(11-17(18)26)16(25-20(27)12-24-32-5)8-6-13-10-19(29-2)22(30-3)23(31-4)21(13)14/h7,9-11,16,24H,6,8,12H2,1-5H3,(H,25,27)
InChIKeyQGRDJLRFCLIDEC-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.00
Rot. Bonds8

About 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (PubChem CID 74380783) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

Molecular Properties

Compound Name2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
PubChem CID74380783
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCONCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIInChI=1S/C23H28N2O7/c1-28-18-9-7-14-15(11-17(18)26)16(25-20(27)12-24-32-5)8-6-13-10-19(29-2)22(30-3)23(31-4)21(13)14/h7,9-11,16,24H,6,8,12H2,1-5H3,(H,25,27)
InChIKeyQGRDJLRFCLIDEC-UHFFFAOYSA-N
XLogP2.00
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The IUPAC name of 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (CID 74380783) is 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.
What is the SMILES notation for 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The canonical SMILES for 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is CONCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21.
What is the InChIKey of 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The InChIKey is QGRDJLRFCLIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-28-18-9-7-14-15(11-17(18)26)16(25-20(27)12-24-32-5)8-6-13-10-19(29-2)22(30-3)23(31-4)21(13)14/h7,9-11,16,24H,6,8,12H2,1-5H3,(H,25,27).
What are the key properties of 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide has a molecular weight of 444.48 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is sourced from PubChem (CID 74380783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).