(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C19H14F3N3O3 — CID 90950122

IUPAC(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(N1C[C@H]2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12)C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)17(27)23-9-11-8-14(23)15-16(26)25(18(28)24(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14,26H,8-9H2/t11-,14?/m1/s1
InChIKeyLCHRGQDVPPHJES-YNODCEANSA-N
MW389.33 g/mol
LogP2.89
Rot. Bonds1

About (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 90950122) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID90950122
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESO=C(N1C[C@H]2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12)C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)17(27)23-9-11-8-14(23)15-16(26)25(18(28)24(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14,26H,8-9H2/t11-,14?/m1/s1
InChIKeyLCHRGQDVPPHJES-YNODCEANSA-N
XLogP2.89
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 90950122) is (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is O=C(N1C[C@H]2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12)C(F)(F)F.
What is the InChIKey of (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is LCHRGQDVPPHJES-YNODCEANSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c20-19(21,22)17(27)23-9-11-8-14(23)15-16(26)25(18(28)24(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14,26H,8-9H2/t11-,14?/m1/s1.
What are the key properties of (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 389.33 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 90950122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).