(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C23H24ClFN2O2 — CID 42216185

IUPAC(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(F)cc4Cl)N4CCC[C@@]34C2=O)cc1
InChIInChI=1S/C23H24ClFN2O2/c1-29-18-6-3-15(4-7-18)13-26-14-16-11-21(19-8-5-17(25)12-20(19)24)27-10-2-9-23(16,27)22(26)28/h3-8,12,16,21H,2,9-11,13-14H2,1H3/t16-,21-,23-/m0/s1
InChIKeyMYEKLDUFDOFUHN-YROCYRMSSA-N
MW414.91 g/mol
LogP4.43
Rot. Bonds4

About (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42216185) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42216185
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Name(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(F)cc4Cl)N4CCC[C@@]34C2=O)cc1
InChIInChI=1S/C23H24ClFN2O2/c1-29-18-6-3-15(4-7-18)13-26-14-16-11-21(19-8-5-17(25)12-20(19)24)27-10-2-9-23(16,27)22(26)28/h3-8,12,16,21H,2,9-11,13-14H2,1H3/t16-,21-,23-/m0/s1
InChIKeyMYEKLDUFDOFUHN-YROCYRMSSA-N
XLogP4.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42216185) is (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(F)cc4Cl)N4CCC[C@@]34C2=O)cc1.
What is the InChIKey of (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is MYEKLDUFDOFUHN-YROCYRMSSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-29-18-6-3-15(4-7-18)13-26-14-16-11-21(19-8-5-17(25)12-20(19)24)27-10-2-9-23(16,27)22(26)28/h3-8,12,16,21H,2,9-11,13-14H2,1H3/t16-,21-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 414.91 g/mol, XLogP of 4.43, 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-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42216185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).