2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide

C22H22F3NO6 — CID 4244902

IUPAC2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N(C)C(=O)C(F)(F)F)CC2
InChIInChI=1S/C22H22F3NO6/c1-26(21(29)22(23,24)25)14-7-5-11-9-17(30-2)19(31-3)20(32-4)18(11)12-6-8-15(27)16(28)10-13(12)14/h6,8-10,14H,5,7H2,1-4H3,(H,27,28)
InChIKeyBGKNQBHEZDTGMU-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.45
Rot. Bonds4

About 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide

2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide (PubChem CID 4244902) has the molecular formula C22H22F3NO6 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide
PubChem CID4244902
Molecular FormulaC22H22F3NO6
Molecular Weight453.41 g/mol
Exact Mass453.14
IUPAC Name2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N(C)C(=O)C(F)(F)F)CC2
InChIInChI=1S/C22H22F3NO6/c1-26(21(29)22(23,24)25)14-7-5-11-9-17(30-2)19(31-3)20(32-4)18(11)12-6-8-15(27)16(28)10-13(12)14/h6,8-10,14H,5,7H2,1-4H3,(H,27,28)
InChIKeyBGKNQBHEZDTGMU-UHFFFAOYSA-N
XLogP3.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 632895
(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14832010
(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 162851607
10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4587108
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
CID 5203914
5,13,14,15-tetramethoxy-N,N-dimethyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-amine
CID 632120
N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893
[3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 45269968
2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 15708491
(7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid
CID 175249271
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 142505530

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide (CID 4244902) is 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide is COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N(C)C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide?
The InChIKey is BGKNQBHEZDTGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO6/c1-26(21(29)22(23,24)25)14-7-5-11-9-17(30-2)19(31-3)20(32-4)18(11)12-6-8-15(27)16(28)10-13(12)14/h6,8-10,14H,5,7H2,1-4H3,(H,27,28).
What are the key properties of 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide?
2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide has a molecular weight of 453.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide is sourced from PubChem (CID 4244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).