N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide

C18H14F6N4O4 — CID 162580149

IUPACN-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc2c(c1)N(O)N(O)c1cc(NC(=O)C(F)(F)F)ccc1CC2)C(F)(F)F
InChIInChI=1S/C18H14F6N4O4/c19-17(20,21)15(29)25-11-5-3-9-1-2-10-4-6-12(26-16(30)18(22,23)24)8-14(10)28(32)27(31)13(9)7-11/h3-8,31-32H,1-2H2,(H,25,29)(H,26,30)
InChIKeyTXYNZBAOBXIQQV-UHFFFAOYSA-N
MW464.32 g/mol
LogP3.79
Rot. Bonds2

About N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide

N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide (PubChem CID 162580149) has the molecular formula C18H14F6N4O4 and a molecular weight of 464.32 g/mol. Its IUPAC name is N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide
PubChem CID162580149
Molecular FormulaC18H14F6N4O4
Molecular Weight464.32 g/mol
Exact Mass464.09
IUPAC NameN-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc2c(c1)N(O)N(O)c1cc(NC(=O)C(F)(F)F)ccc1CC2)C(F)(F)F
InChIInChI=1S/C18H14F6N4O4/c19-17(20,21)15(29)25-11-5-3-9-1-2-10-4-6-12(26-16(30)18(22,23)24)8-14(10)28(32)27(31)13(9)7-11/h3-8,31-32H,1-2H2,(H,25,29)(H,26,30)
InChIKeyTXYNZBAOBXIQQV-UHFFFAOYSA-N
XLogP3.79
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-(1-methyl-2,3-dihydroindol-6-yl)acetamide
CID 153408429
N-(1-cyclohexyl-2,3-dihydroindol-6-yl)-2,2,2-trifluoroacetamide
CID 142743429
N-[(5Z)-5,6-dioxido-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium-8-yl]-2,2,2-trifluoroacetamide
CID 135440164
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
N-(4-chloro-3-formylphenyl)-2,2,2-trifluoroacetamide
CID 142053542
2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 4095205

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide (CID 162580149) is N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc2c(c1)N(O)N(O)c1cc(NC(=O)C(F)(F)F)ccc1CC2)C(F)(F)F.
What is the InChIKey of N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide?
The InChIKey is TXYNZBAOBXIQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O4/c19-17(20,21)15(29)25-11-5-3-9-1-2-10-4-6-12(26-16(30)18(22,23)24)8-14(10)28(32)27(31)13(9)7-11/h3-8,31-32H,1-2H2,(H,25,29)(H,26,30).
What are the key properties of N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide?
N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide has a molecular weight of 464.32 g/mol, XLogP of 3.79, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dihydroxy-3-[(2,2,2-trifluoroacetyl)amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-8-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162580149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).