(1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H26FN3O3 — CID 171915572

IUPAC(1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2)cc1
InChIInChI=1S/C26H26FN3O3/c27-23-9-8-21(33-20-6-4-17(5-7-20)10-11-28)13-22(23)26(32)29-14-18-12-19(16-29)24-2-1-3-25(31)30(24)15-18/h1-9,13,18-19H,10-12,14-16,28H2/t18-,19+/m0/s1
InChIKeyFJGRPRCXQJQMCL-RBUKOAKNSA-N
MW447.51 g/mol
LogP3.54
Rot. Bonds5

About (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171915572) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171915572
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2)cc1
InChIInChI=1S/C26H26FN3O3/c27-23-9-8-21(33-20-6-4-17(5-7-20)10-11-28)13-22(23)26(32)29-14-18-12-19(16-29)24-2-1-3-25(31)30(24)15-18/h1-9,13,18-19H,10-12,14-16,28H2/t18-,19+/m0/s1
InChIKeyFJGRPRCXQJQMCL-RBUKOAKNSA-N
XLogP3.54
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-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 (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171915572) is (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is NCCc1ccc(Oc2ccc(F)c(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2)cc1.
What is the InChIKey of (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FJGRPRCXQJQMCL-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-23-9-8-21(33-20-6-4-17(5-7-20)10-11-28)13-22(23)26(32)29-14-18-12-19(16-29)24-2-1-3-25(31)30(24)15-18/h1-9,13,18-19H,10-12,14-16,28H2/t18-,19+/m0/s1.
What are the key properties of (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 447.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171915572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).