(1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C23H25FN2O2 — CID 42194698

IUPAC(1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3F)N3CCC[C@@]23C1=O
InChIInChI=1S/C23H25FN2O2/c1-28-21-10-5-2-7-16(21)14-25-15-17-13-20(18-8-3-4-9-19(18)24)26-12-6-11-23(17,26)22(25)27/h2-5,7-10,17,20H,6,11-15H2,1H3/t17-,20-,23-/m0/s1
InChIKeyYTMYNZDNJJIQIK-NYDSKATKSA-N
MW380.46 g/mol
LogP3.77
Rot. Bonds4

About (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42194698) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42194698
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3F)N3CCC[C@@]23C1=O
InChIInChI=1S/C23H25FN2O2/c1-28-21-10-5-2-7-16(21)14-25-15-17-13-20(18-8-3-4-9-19(18)24)26-12-6-11-23(17,26)22(25)27/h2-5,7-10,17,20H,6,11-15H2,1H3/t17-,20-,23-/m0/s1
InChIKeyYTMYNZDNJJIQIK-NYDSKATKSA-N
XLogP3.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-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 (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42194698) is (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3F)N3CCC[C@@]23C1=O.
What is the InChIKey of (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is YTMYNZDNJJIQIK-NYDSKATKSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-28-21-10-5-2-7-16(21)14-25-15-17-13-20(18-8-3-4-9-19(18)24)26-12-6-11-23(17,26)22(25)27/h2-5,7-10,17,20H,6,11-15H2,1H3/t17-,20-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 380.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42194698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).