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

C24H28F3NO6 — CID 172550936

IUPACN-[(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
SMILESCOc1cc2c(c(OC)c1OC)C1=C(C=C(OCC(F)(F)F)[C@@H](O)C(C)=C1)[C@@H](NC(C)=O)CC2
InChIInChI=1S/C24H28F3NO6/c1-12-8-16-15(10-18(21(12)30)34-11-24(25,26)27)17(28-13(2)29)7-6-14-9-19(31-3)22(32-4)23(33-5)20(14)16/h8-10,17,21,30H,6-7,11H2,1-5H3,(H,28,29)/t17-,21-/m0/s1
InChIKeyCJVTXXHVNHHVAB-UWJYYQICSA-N
MW483.48 g/mol
LogP3.70
Rot. Bonds6

About 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

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 (PubChem CID 172550936) has the molecular formula C24H28F3NO6 and a molecular weight of 483.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID172550936
Molecular FormulaC24H28F3NO6
Molecular Weight483.48 g/mol
Exact Mass483.19
IUPAC NameN-[(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
SMILESCOc1cc2c(c(OC)c1OC)C1=C(C=C(OCC(F)(F)F)[C@@H](O)C(C)=C1)[C@@H](NC(C)=O)CC2
InChIInChI=1S/C24H28F3NO6/c1-12-8-16-15(10-18(21(12)30)34-11-24(25,26)27)17(28-13(2)29)7-6-14-9-19(31-3)22(32-4)23(33-5)20(14)16/h8-10,17,21,30H,6-7,11H2,1-5H3,(H,28,29)/t17-,21-/m0/s1
InChIKeyCJVTXXHVNHHVAB-UWJYYQICSA-N
XLogP3.70
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977
N-(1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 142905857
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-(10-dimethylphosphanyl-1,2,3-trimethoxy-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 53329153
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)-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-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6576443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC)c1OC)C1=C(C=C(OCC(F)(F)F)[C@@H](O)C(C)=C1)[C@@H](NC(C)=O)CC2.
What is the InChIKey of 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?
The InChIKey is CJVTXXHVNHHVAB-UWJYYQICSA-N. The full InChI is InChI=1S/C24H28F3NO6/c1-12-8-16-15(10-18(21(12)30)34-11-24(25,26)27)17(28-13(2)29)7-6-14-9-19(31-3)22(32-4)23(33-5)20(14)16/h8-10,17,21,30H,6-7,11H2,1-5H3,(H,28,29)/t17-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172550936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).