(E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C25H22F3N5O3 — CID 122545308

IUPAC(E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)36-16-5-1-14(2-6-16)3-8-23(34)32-10-17-18(11-32)20-13-33(12-19(17)20)24(35)15-4-7-21-22(9-15)30-31-29-21/h1-9,17-20H,10-13H2,(H,29,30,31)/b8-3+/t17-,18+,19+,20-
InChIKeyRNTVVANWEGFYEA-FQNXGMEXSA-N
MW497.48 g/mol
LogP3.35
Rot. Bonds4

About (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 122545308) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID122545308
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name(E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)36-16-5-1-14(2-6-16)3-8-23(34)32-10-17-18(11-32)20-13-33(12-19(17)20)24(35)15-4-7-21-22(9-15)30-31-29-21/h1-9,17-20H,10-13H2,(H,29,30,31)/b8-3+/t17-,18+,19+,20-
InChIKeyRNTVVANWEGFYEA-FQNXGMEXSA-N
XLogP3.35
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 122545308) is (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21.
What is the InChIKey of (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is RNTVVANWEGFYEA-FQNXGMEXSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-25(27,28)36-16-5-1-14(2-6-16)3-8-23(34)32-10-17-18(11-32)20-13-33(12-19(17)20)24(35)15-4-7-21-22(9-15)30-31-29-21/h1-9,17-20H,10-13H2,(H,29,30,31)/b8-3+/t17-,18+,19+,20-.
What are the key properties of (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 497.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,2R,6S,7R)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 122545308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).