4-[2-(3,4-dichlorophenyl)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

C25H29Cl2N3O2S — CID 45485020

IUPAC4-[2-(3,4-dichlorophenyl)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(Cl)c(Cl)c3)C(=O)C12
InChIInChI=1S/C25H29Cl2N3O2S/c1-15(2)25-10-8-24(3,9-11-25)19-20(25)22(32)30(21(19)31)29-12-4-5-13-33-23(29)28-16-6-7-17(26)18(27)14-16/h6-8,10,14-15,19-20H,4-5,9,11-13H2,1-3H3/b28-23-
InChIKeyGQWOKNMLAAJRGW-NFFVHWSESA-N
MW506.50 g/mol
LogP6.34
Rot. Bonds3

About 4-[2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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 45485020) has the molecular formula C25H29Cl2N3O2S and a molecular weight of 506.50 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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 CID45485020
Molecular FormulaC25H29Cl2N3O2S
Molecular Weight506.50 g/mol
Exact Mass505.14
IUPAC Name4-[2-(3,4-dichlorophenyl)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(Cl)c(Cl)c3)C(=O)C12
InChIInChI=1S/C25H29Cl2N3O2S/c1-15(2)25-10-8-24(3,9-11-25)19-20(25)22(32)30(21(19)31)29-12-4-5-13-33-23(29)28-16-6-7-17(26)18(27)14-16/h6-8,10,14-15,19-20H,4-5,9,11-13H2,1-3H3/b28-23-
InChIKeyGQWOKNMLAAJRGW-NFFVHWSESA-N
XLogP6.34
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 56.34
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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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 45485020) is 4-[2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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(Cl)c(Cl)c3)C(=O)C12.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)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 GQWOKNMLAAJRGW-NFFVHWSESA-N. The full InChI is InChI=1S/C25H29Cl2N3O2S/c1-15(2)25-10-8-24(3,9-11-25)19-20(25)22(32)30(21(19)31)29-12-4-5-13-33-23(29)28-16-6-7-17(26)18(27)14-16/h6-8,10,14-15,19-20H,4-5,9,11-13H2,1-3H3/b28-23-.
What are the key properties of 4-[2-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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 506.50 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)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 45485020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).