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

C21H26N2O5 — CID 4979296

IUPAC7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCO)c(=O)cc1C(N)CC2
InChIInChI=1S/C21H26N2O5/c1-26-18-10-12-4-6-15(22)14-11-17(25)16(23-8-9-24)7-5-13(14)19(12)21(28-3)20(18)27-2/h5,7,10-11,15,24H,4,6,8-9,22H2,1-3H3,(H,23,25)
InChIKeyJGWDQPHVPYPALM-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.09
Rot. Bonds6

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

7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 4979296) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

Compound Name7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID4979296
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCO)c(=O)cc1C(N)CC2
InChIInChI=1S/C21H26N2O5/c1-26-18-10-12-4-6-15(22)14-11-17(25)16(23-8-9-24)7-5-13(14)19(12)21(28-3)20(18)27-2/h5,7,10-11,15,24H,4,6,8-9,22H2,1-3H3,(H,23,25)
InChIKeyJGWDQPHVPYPALM-UHFFFAOYSA-N
XLogP2.09
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
CID 7030684
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
(7S)-7-amino-3-ethoxy-1,2-dimethoxy-10-sulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 87413868
2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine
CID 164627107
(2S)-6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-2-aminohexanoic acid
CID 6352930
N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4837131
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
(2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid
CID 40806671

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The IUPAC name of 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 4979296) is 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.
What is the SMILES notation for 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The canonical SMILES for 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is COc1cc2c(c(OC)c1OC)-c1ccc(NCCO)c(=O)cc1C(N)CC2.
What is the InChIKey of 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The InChIKey is JGWDQPHVPYPALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-26-18-10-12-4-6-15(22)14-11-17(25)16(23-8-9-24)7-5-13(14)19(12)21(28-3)20(18)27-2/h5,7,10-11,15,24H,4,6,8-9,22H2,1-3H3,(H,23,25).
What are the key properties of 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 386.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 4979296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).