(1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C19H14F3N3O3 — CID 23599157

IUPAC(1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@@H](CN3C(=O)C(F)(F)F)N2C(=O)N1c1cccc2ccccc12
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/h1-7,11,14-15H,8-9H2/t11-,14-,15-/m0/s1
InChIKeyMETPXNRAWGICRK-CQDKDKBSSA-N
MW389.33 g/mol
LogP2.52
Rot. Bonds1

About (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23599157) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23599157
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name(1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@@H](CN3C(=O)C(F)(F)F)N2C(=O)N1c1cccc2ccccc12
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/h1-7,11,14-15H,8-9H2/t11-,14-,15-/m0/s1
InChIKeyMETPXNRAWGICRK-CQDKDKBSSA-N
XLogP2.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23599157) is (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@@H]3C[C@@H](CN3C(=O)C(F)(F)F)N2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is METPXNRAWGICRK-CQDKDKBSSA-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/h1-7,11,14-15H,8-9H2/t11-,14-,15-/m0/s1.
What are the key properties of (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 389.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23599157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).