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

C21H23NO4 — CID 142905857

IUPACN-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)C1=C(C=CC=C=C1)C(NC(C)=O)CC2
InChIInChI=1S/C21H23NO4/c1-13(23)22-17-11-10-14-12-18(24-2)20(25-3)21(26-4)19(14)16-9-7-5-6-8-15(16)17/h5-6,8-9,12,17H,10-11H2,1-4H3,(H,22,23)
InChIKeyGXLVJOGODWTNMZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.20
Rot. Bonds4

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

N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (PubChem CID 142905857) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

Molecular Properties

Compound NameN-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
PubChem CID142905857
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC NameN-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)C1=C(C=CC=C=C1)C(NC(C)=O)CC2
InChIInChI=1S/C21H23NO4/c1-13(23)22-17-11-10-14-12-18(24-2)20(25-3)21(26-4)19(14)16-9-7-5-6-8-15(16)17/h5-6,8-9,12,17H,10-11H2,1-4H3,(H,22,23)
InChIKeyGXLVJOGODWTNMZ-UHFFFAOYSA-N
XLogP3.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-hydroxy-5,13,14,15-tetramethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)acetamide
CID 11188363
N-(8-bromo-1,2,3,9-tetramethoxy-11-methyl-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117966
N-[(7S,10S)-10-hydroxy-1,2,3-trimethoxy-11-methyl-9-(2,2,2-trifluoroethoxy)-5,6,7,10-tetrahydrobenzo[a]heptalen-7-yl]acetamide
CID 172550936
N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117970
N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117971
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329153
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide
CID 10599452
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The IUPAC name of N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (CID 142905857) is N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.
What is the SMILES notation for N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The canonical SMILES for N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is COc1cc2c(c(OC)c1OC)C1=C(C=CC=C=C1)C(NC(C)=O)CC2.
What is the InChIKey of N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The InChIKey is GXLVJOGODWTNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(23)22-17-11-10-14-12-18(24-2)20(25-3)21(26-4)19(14)16-9-7-5-6-8-15(16)17/h5-6,8-9,12,17H,10-11H2,1-4H3,(H,22,23).
What are the key properties of N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide has a molecular weight of 353.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is sourced from PubChem (CID 142905857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).