3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one

C26H33N3O5 — CID 3733303

IUPAC3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one
SMILESCNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC3CCCCNC3=O)c(=O)cc21
InChIInChI=1S/C26H33N3O5/c1-27-18-10-8-15-13-22(32-2)24(33-3)25(34-4)23(15)16-9-11-19(21(30)14-17(16)18)29-20-7-5-6-12-28-26(20)31/h9,11,13-14,18,20,27H,5-8,10,12H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyHXHQZOCYHNLIDL-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.03
Rot. Bonds6

About 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one

3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one (PubChem CID 3733303) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one
PubChem CID3733303
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one
SMILESCNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC3CCCCNC3=O)c(=O)cc21
InChIInChI=1S/C26H33N3O5/c1-27-18-10-8-15-13-22(32-2)24(33-3)25(34-4)23(15)16-9-11-19(21(30)14-17(16)18)29-20-7-5-6-12-28-26(20)31/h9,11,13-14,18,20,27H,5-8,10,12H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyHXHQZOCYHNLIDL-UHFFFAOYSA-N
XLogP3.03
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one?
The IUPAC name of 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one (CID 3733303) is 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one.
What is the SMILES notation for 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one?
The canonical SMILES for 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one is CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC3CCCCNC3=O)c(=O)cc21.
What is the InChIKey of 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one?
The InChIKey is HXHQZOCYHNLIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-27-18-10-8-15-13-22(32-2)24(33-3)25(34-4)23(15)16-9-11-19(21(30)14-17(16)18)29-20-7-5-6-12-28-26(20)31/h9,11,13-14,18,20,27H,5-8,10,12H2,1-4H3,(H,28,31)(H,29,30).
What are the key properties of 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one?
3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one has a molecular weight of 467.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,2,3-trimethoxy-7-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]azepan-2-one is sourced from PubChem (CID 3733303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).