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

C25H30IN3O2S — CID 45485007

IUPAC4-[2-(4-iodophenyl)imino-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\c3ccc(I)cc3)C(=O)C12
InChIInChI=1S/C25H30IN3O2S/c1-16(2)25-12-10-24(3,11-13-25)19-20(25)22(31)29(21(19)30)28-14-4-5-15-32-23(28)27-18-8-6-17(26)7-9-18/h6-10,12,16,19-20H,4-5,11,13-15H2,1-3H3/b27-23-
InChIKeyGRZUUTZXRLUJAU-VYIQYICTSA-N
MW563.51 g/mol
LogP5.64
Rot. Bonds3

About 4-[2-(4-iodophenyl)imino-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-(4-iodophenyl)imino-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 45485007) has the molecular formula C25H30IN3O2S and a molecular weight of 563.51 g/mol. Its IUPAC name is 4-[2-(4-iodophenyl)imino-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-(4-iodophenyl)imino-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 CID45485007
Molecular FormulaC25H30IN3O2S
Molecular Weight563.51 g/mol
Exact Mass563.11
IUPAC Name4-[2-(4-iodophenyl)imino-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\c3ccc(I)cc3)C(=O)C12
InChIInChI=1S/C25H30IN3O2S/c1-16(2)25-12-10-24(3,11-13-25)19-20(25)22(31)29(21(19)30)28-14-4-5-15-32-23(28)27-18-8-6-17(26)7-9-18/h6-10,12,16,19-20H,4-5,11,13-15H2,1-3H3/b27-23-
InChIKeyGRZUUTZXRLUJAU-VYIQYICTSA-N
XLogP5.64
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-iodophenyl)imino-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-(4-iodophenyl)imino-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 45485007) is 4-[2-(4-iodophenyl)imino-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-(4-iodophenyl)imino-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-(4-iodophenyl)imino-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\c3ccc(I)cc3)C(=O)C12.
What is the InChIKey of 4-[2-(4-iodophenyl)imino-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 GRZUUTZXRLUJAU-VYIQYICTSA-N. The full InChI is InChI=1S/C25H30IN3O2S/c1-16(2)25-12-10-24(3,11-13-25)19-20(25)22(31)29(21(19)30)28-14-4-5-15-32-23(28)27-18-8-6-17(26)7-9-18/h6-10,12,16,19-20H,4-5,11,13-15H2,1-3H3/b27-23-.
What are the key properties of 4-[2-(4-iodophenyl)imino-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-(4-iodophenyl)imino-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 563.51 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodophenyl)imino-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 45485007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).