N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

C23H26BrNO6 — CID 177117970

IUPACN-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1cc(C)c(OC)c(=O)c(Br)c1C(NC(C)=O)CC2
InChIInChI=1S/C23H26BrNO6/c1-11-9-14-17-13(10-16(28-3)22(30-5)23(17)31-6)7-8-15(25-12(2)26)18(14)19(24)20(27)21(11)29-4/h9-10,15H,7-8H2,1-6H3,(H,25,26)
InChIKeyKCNFCANDANHVBT-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.94
Rot. Bonds5

About N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (PubChem CID 177117970) has the molecular formula C23H26BrNO6 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

Molecular Properties

Compound NameN-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
PubChem CID177117970
Molecular FormulaC23H26BrNO6
Molecular Weight492.37 g/mol
Exact Mass491.09
IUPAC NameN-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1cc(C)c(OC)c(=O)c(Br)c1C(NC(C)=O)CC2
InChIInChI=1S/C23H26BrNO6/c1-11-9-14-17-13(10-16(28-3)22(30-5)23(17)31-6)7-8-15(25-12(2)26)18(14)19(24)20(27)21(11)29-4/h9-10,15H,7-8H2,1-6H3,(H,25,26)
InChIKeyKCNFCANDANHVBT-UHFFFAOYSA-N
XLogP3.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[(7S)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 177117971
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The IUPAC name of N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (CID 177117970) is N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.
What is the SMILES notation for N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The canonical SMILES for N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is COc1cc2c(c(OC)c1OC)-c1cc(C)c(OC)c(=O)c(Br)c1C(NC(C)=O)CC2.
What is the InChIKey of N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
The InChIKey is KCNFCANDANHVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO6/c1-11-9-14-17-13(10-16(28-3)22(30-5)23(17)31-6)7-8-15(25-12(2)26)18(14)19(24)20(27)21(11)29-4/h9-10,15H,7-8H2,1-6H3,(H,25,26).
What are the key properties of N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?
N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide has a molecular weight of 492.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-1,2,3,10-tetramethoxy-11-methyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is sourced from PubChem (CID 177117970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).