4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C25H30ClN3O2S — CID 45484998

IUPAC4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C25H30ClN3O2S/c1-14(2)18-13-19-15(3)12-20(18)22-21(19)23(30)29(24(22)31)28-10-4-5-11-32-25(28)27-17-8-6-16(26)7-9-17/h6-9,12,14,18-22H,4-5,10-11,13H2,1-3H3/b27-25-
InChIKeyPDQHAJKBOILQIS-RFBIWTDZSA-N
MW472.05 g/mol
LogP5.54
Rot. Bonds3

About 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 45484998) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID45484998
Molecular FormulaC25H30ClN3O2S
Molecular Weight472.05 g/mol
Exact Mass471.17
IUPAC Name4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C25H30ClN3O2S/c1-14(2)18-13-19-15(3)12-20(18)22-21(19)23(30)29(24(22)31)28-10-4-5-11-32-25(28)27-17-8-6-16(26)7-9-17/h6-9,12,14,18-22H,4-5,10-11,13H2,1-3H3/b27-25-
InChIKeyPDQHAJKBOILQIS-RFBIWTDZSA-N
XLogP5.54
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.54
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-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 45484998) is 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-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-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC1=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)C21.
What is the InChIKey of 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is PDQHAJKBOILQIS-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H30ClN3O2S/c1-14(2)18-13-19-15(3)12-20(18)22-21(19)23(30)29(24(22)31)28-10-4-5-11-32-25(28)27-17-8-6-16(26)7-9-17/h6-9,12,14,18-22H,4-5,10-11,13H2,1-3H3/b27-25-.
What are the key properties of 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 472.05 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 45484998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).