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

C21H21F3N2O5 — CID 634893

IUPACN-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1C(NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C21H21F3N2O5/c1-29-16-8-10-4-7-14(26-20(28)21(22,23)24)12-9-15(27)13(25)6-5-11(12)17(10)19(31-3)18(16)30-2/h5-6,8-9,14H,4,7H2,1-3H3,(H2,25,27)(H,26,28)
InChIKeyKPUQFELWTOHGSX-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.99
Rot. Bonds4

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

N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide (PubChem CID 634893) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
PubChem CID634893
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC NameN-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1C(NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C21H21F3N2O5/c1-29-16-8-10-4-7-14(26-20(28)21(22,23)24)12-9-15(27)13(25)6-5-11(12)17(10)19(31-3)18(16)30-2/h5-6,8-9,14H,4,7H2,1-3H3,(H2,25,27)(H,26,28)
InChIKeyKPUQFELWTOHGSX-UHFFFAOYSA-N
XLogP2.99
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide (CID 634893) is N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1C(NC(=O)C(F)(F)F)CC2.
What is the InChIKey of N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide?
The InChIKey is KPUQFELWTOHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-29-16-8-10-4-7-14(26-20(28)21(22,23)24)12-9-15(27)13(25)6-5-11(12)17(10)19(31-3)18(16)30-2/h5-6,8-9,14H,4,7H2,1-3H3,(H2,25,27)(H,26,28).
What are the key properties of N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide?
N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide has a molecular weight of 438.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).