(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H25FN2O2 — CID 9424535

IUPAC(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4F)ccc(=O)n2C3)cc1
InChIInChI=1S/C25H25FN2O2/c1-30-20-8-6-17(7-9-20)13-27-14-18-12-19(16-27)25-22(10-11-24(29)28(25)15-18)21-4-2-3-5-23(21)26/h2-11,18-19H,12-16H2,1H3/t18-,19+/m0/s1
InChIKeyPSQJECJVHQOCRO-RBUKOAKNSA-N
MW404.49 g/mol
LogP4.28
Rot. Bonds4

About (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9424535) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID9424535
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4F)ccc(=O)n2C3)cc1
InChIInChI=1S/C25H25FN2O2/c1-30-20-8-6-17(7-9-20)13-27-14-18-12-19(16-27)25-22(10-11-24(29)28(25)15-18)21-4-2-3-5-23(21)26/h2-11,18-19H,12-16H2,1H3/t18-,19+/m0/s1
InChIKeyPSQJECJVHQOCRO-RBUKOAKNSA-N
XLogP4.28
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-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)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9424535) is (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4F)ccc(=O)n2C3)cc1.
What is the InChIKey of (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PSQJECJVHQOCRO-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-30-20-8-6-17(7-9-20)13-27-14-18-12-19(16-27)25-22(10-11-24(29)28(25)15-18)21-4-2-3-5-23(21)26/h2-11,18-19H,12-16H2,1H3/t18-,19+/m0/s1.
What are the key properties of (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 404.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9424535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).