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

C23H20F6N2O6 — CID 15708491

IUPAC2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)C(F)(F)F)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C23H20F6N2O6/c1-35-16-8-10-4-6-13(30-20(33)22(24,25)26)12-9-15(32)14(31-21(34)23(27,28)29)7-5-11(12)17(10)19(37-3)18(16)36-2/h5,7-9,13H,4,6H2,1-3H3,(H,30,33)(H,31,32,34)/t13-/m0/s1
InChIKeyBIDKUDDEOMMKJG-ZDUSSCGKSA-N
MW534.41 g/mol
LogP3.91
Rot. Bonds5

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

2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 15708491) has the molecular formula C23H20F6N2O6 and a molecular weight of 534.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID15708491
Molecular FormulaC23H20F6N2O6
Molecular Weight534.41 g/mol
Exact Mass534.12
IUPAC Name2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)C(F)(F)F)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C23H20F6N2O6/c1-35-16-8-10-4-6-13(30-20(33)22(24,25)26)12-9-15(32)14(31-21(34)23(27,28)29)7-5-11(12)17(10)19(37-3)18(16)36-2/h5,7-9,13H,4,6H2,1-3H3,(H,30,33)(H,31,32,34)/t13-/m0/s1
InChIKeyBIDKUDDEOMMKJG-ZDUSSCGKSA-N
XLogP3.91
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Related Compounds

N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea
CID 164622521
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
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-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6576443
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 164622915
N-(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)-4-(iodomethyl)benzamide
CID 10145900
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 15708491) is 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)C(F)(F)F)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is BIDKUDDEOMMKJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20F6N2O6/c1-35-16-8-10-4-6-13(30-20(33)22(24,25)26)12-9-15(32)14(31-21(34)23(27,28)29)7-5-11(12)17(10)19(37-3)18(16)36-2/h5,7-9,13H,4,6H2,1-3H3,(H,30,33)(H,31,32,34)/t13-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 534.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 15708491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).