4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C26H33N3O2S — CID 45485072

IUPAC4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)C12
InChIInChI=1S/C26H33N3O2S/c1-18(2)26-13-11-25(3,12-14-26)20-21(26)23(31)29(22(20)30)28-15-7-8-16-32-24(28)27-17-19-9-5-4-6-10-19/h4-6,9-11,13,18,20-21H,7-8,12,14-17H2,1-3H3/b27-24-
InChIKeyLLWQKVNCVOMJFF-PNHLSOANSA-N
MW451.64 g/mol
LogP4.90
Rot. Bonds4

About 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 45485072) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID45485072
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)C12
InChIInChI=1S/C26H33N3O2S/c1-18(2)26-13-11-25(3,12-14-26)20-21(26)23(31)29(22(20)30)28-15-7-8-16-32-24(28)27-17-19-9-5-4-6-10-19/h4-6,9-11,13,18,20-21H,7-8,12,14-17H2,1-3H3/b27-24-
InChIKeyLLWQKVNCVOMJFF-PNHLSOANSA-N
XLogP4.90
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 45485072) is 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)C12C=CC(C)(CC1)C1C(=O)N(N3CCCCS/C3=N\Cc3ccccc3)C(=O)C12.
What is the InChIKey of 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is LLWQKVNCVOMJFF-PNHLSOANSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-18(2)26-13-11-25(3,12-14-26)20-21(26)23(31)29(22(20)30)28-15-7-8-16-32-24(28)27-17-19-9-5-4-6-10-19/h4-6,9-11,13,18,20-21H,7-8,12,14-17H2,1-3H3/b27-24-.
What are the key properties of 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 451.64 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 45485072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).