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

C23H25ClN2OS — CID 25282425

IUPAC(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCSc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C23H25ClN2OS/c1-28-20-8-3-6-17(12-20)21-13-18-15-25(14-16-5-2-7-19(24)11-16)22(27)23(18)9-4-10-26(21)23/h2-3,5-8,11-12,18,21H,4,9-10,13-15H2,1H3/t18-,21-,23-/m0/s1
InChIKeyNGRFHYVYBJQRNF-HARLFGEKSA-N
MW412.99 g/mol
LogP5.00
Rot. Bonds4

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

(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25282425) has the molecular formula C23H25ClN2OS and a molecular weight of 412.99 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25282425
Molecular FormulaC23H25ClN2OS
Molecular Weight412.99 g/mol
Exact Mass412.14
IUPAC Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCSc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C23H25ClN2OS/c1-28-20-8-3-6-17(12-20)21-13-18-15-25(14-16-5-2-7-19(24)11-16)22(27)23(18)9-4-10-26(21)23/h2-3,5-8,11-12,18,21H,4,9-10,13-15H2,1H3/t18-,21-,23-/m0/s1
InChIKeyNGRFHYVYBJQRNF-HARLFGEKSA-N
XLogP5.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.99
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25282425) is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CSc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1.
What is the InChIKey of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is NGRFHYVYBJQRNF-HARLFGEKSA-N. The full InChI is InChI=1S/C23H25ClN2OS/c1-28-20-8-3-6-17(12-20)21-13-18-15-25(14-16-5-2-7-19(24)11-16)22(27)23(18)9-4-10-26(21)23/h2-3,5-8,11-12,18,21H,4,9-10,13-15H2,1H3/t18-,21-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 412.99 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25282425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).