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

C23H24F3NO6 — CID 177117977

IUPACN-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OCC(F)(F)F)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C23H24F3NO6/c1-12(28)27-16-7-5-13-9-19(30-2)21(31-3)22(32-4)20(13)14-6-8-18(17(29)10-15(14)16)33-11-23(24,25)26/h6,8-10,16H,5,7,11H2,1-4H3,(H,27,28)
InChIKeyMRGZARSPRVMLFL-UHFFFAOYSA-N
MW467.44 g/mol
LogP3.80
Rot. Bonds6

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

N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 177117977) has the molecular formula C23H24F3NO6 and a molecular weight of 467.44 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID177117977
Molecular FormulaC23H24F3NO6
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC NameN-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OCC(F)(F)F)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C23H24F3NO6/c1-12(28)27-16-7-5-13-9-19(30-2)21(31-3)22(32-4)20(13)14-6-8-18(17(29)10-15(14)16)33-11-23(24,25)26/h6,8-10,16H,5,7,11H2,1-4H3,(H,27,28)
InChIKeyMRGZARSPRVMLFL-UHFFFAOYSA-N
XLogP3.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162666076
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 164524096
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 177117977) is N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(OCC(F)(F)F)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is MRGZARSPRVMLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO6/c1-12(28)27-16-7-5-13-9-19(30-2)21(31-3)22(32-4)20(13)14-6-8-18(17(29)10-15(14)16)33-11-23(24,25)26/h6,8-10,16H,5,7,11H2,1-4H3,(H,27,28).
What are the key properties of N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 467.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 177117977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).