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

C23H25NO6 — CID 162666076

IUPACN-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESC=COc1c(OC)c(OC)cc2c1-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C23H25NO6/c1-6-30-23-21-14(11-20(28-4)22(23)29-5)7-9-17(24-13(2)25)16-12-18(26)19(27-3)10-8-15(16)21/h6,8,10-12,17H,1,7,9H2,2-5H3,(H,24,25)/t17-/m0/s1
InChIKeySOYYFUBBLWFTDL-KRWDZBQOSA-N
MW411.45 g/mol
LogP3.39
Rot. Bonds6

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

N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 162666076) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID162666076
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC NameN-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESC=COc1c(OC)c(OC)cc2c1-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C23H25NO6/c1-6-30-23-21-14(11-20(28-4)22(23)29-5)7-9-17(24-13(2)25)16-12-18(26)19(27-3)10-8-15(16)21/h6,8,10-12,17H,1,7,9H2,2-5H3,(H,24,25)/t17-/m0/s1
InChIKeySOYYFUBBLWFTDL-KRWDZBQOSA-N
XLogP3.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
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
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-[(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
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
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-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 162666076) is N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is C=COc1c(OC)c(OC)cc2c1-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is SOYYFUBBLWFTDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25NO6/c1-6-30-23-21-14(11-20(28-4)22(23)29-5)7-9-17(24-13(2)25)16-12-18(26)19(27-3)10-8-15(16)21/h6,8,10-12,17H,1,7,9H2,2-5H3,(H,24,25)/t17-/m0/s1.
What are the key properties of N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 411.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-1-ethenoxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 162666076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).