(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide

C18H23F3N4O4 — CID 54661275

IUPAC(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
SMILESCCCNC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F3N4O4/c1-2-6-22-17(29)25-12-7-24-11(4-3-5-13(24)27)15(25)14(10(12)8-26)16(28)23-9-18(19,20)21/h3-5,10,12,14-15,26H,2,6-9H2,1H3,(H,22,29)(H,23,28)/t10-,12-,14+,15+/m0/s1
InChIKeyYCXHAHZKXMJVEB-OBCWZRDOSA-N
MW416.40 g/mol
LogP0.61
Rot. Bonds5

About (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide

(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide (PubChem CID 54661275) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
PubChem CID54661275
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
SMILESCCCNC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC(F)(F)F
InChIInChI=1S/C18H23F3N4O4/c1-2-6-22-17(29)25-12-7-24-11(4-3-5-13(24)27)15(25)14(10(12)8-26)16(28)23-9-18(19,20)21/h3-5,10,12,14-15,26H,2,6-9H2,1H3,(H,22,29)(H,23,28)/t10-,12-,14+,15+/m0/s1
InChIKeyYCXHAHZKXMJVEB-OBCWZRDOSA-N
XLogP0.61
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide?
The IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide (CID 54661275) is (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide?
The canonical SMILES for (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide is CCCNC(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC(F)(F)F.
What is the InChIKey of (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide?
The InChIKey is YCXHAHZKXMJVEB-OBCWZRDOSA-N. The full InChI is InChI=1S/C18H23F3N4O4/c1-2-6-22-17(29)25-12-7-24-11(4-3-5-13(24)27)15(25)14(10(12)8-26)16(28)23-9-18(19,20)21/h3-5,10,12,14-15,26H,2,6-9H2,1H3,(H,22,29)(H,23,28)/t10-,12-,14+,15+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide?
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide has a molecular weight of 416.40 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-N-propyl-11-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide is sourced from PubChem (CID 54661275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).