(1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C16H12F3NO3 — CID 90789002

IUPAC(1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cc(F)c(F)cc2F)c1O
InChIInChI=1S/C16H12F3NO3/c17-8-4-10(19)11(5-9(8)18)20-15(22)13-6-1-2-7(12(21)3-6)14(13)16(20)23/h4-7,22-23H,1-3H2/t6-,7+/m0/s1
InChIKeyCYUHKEFJINQNOE-NKWVEPMBSA-N
MW323.27 g/mol
LogP3.24
Rot. Bonds1

About (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90789002) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90789002
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name(1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cc(F)c(F)cc2F)c1O
InChIInChI=1S/C16H12F3NO3/c17-8-4-10(19)11(5-9(8)18)20-15(22)13-6-1-2-7(12(21)3-6)14(13)16(20)23/h4-7,22-23H,1-3H2/t6-,7+/m0/s1
InChIKeyCYUHKEFJINQNOE-NKWVEPMBSA-N
XLogP3.24
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90789002) is (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is O=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cc(F)c(F)cc2F)c1O.
What is the InChIKey of (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is CYUHKEFJINQNOE-NKWVEPMBSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-8-4-10(19)11(5-9(8)18)20-15(22)13-6-1-2-7(12(21)3-6)14(13)16(20)23/h4-7,22-23H,1-3H2/t6-,7+/m0/s1.
What are the key properties of (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 323.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3,5-dihydroxy-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90789002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).