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

C26H33N3O2S — CID 45485031

IUPAC4-(2-benzylimino-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\Cc3ccccc3)C(=O)C21
InChIInChI=1S/C26H33N3O2S/c1-16(2)19-14-20-17(3)13-21(19)23-22(20)24(30)29(25(23)31)28-11-7-8-12-32-26(28)27-15-18-9-5-4-6-10-18/h4-6,9-10,13,16,19-23H,7-8,11-12,14-15H2,1-3H3/b27-26-
InChIKeyIPROWVHDDFWBFT-RQZHXJHFSA-N
MW451.64 g/mol
LogP4.76
Rot. Bonds4

About 4-(2-benzylimino-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-benzylimino-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 45485031) 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)-8-methyl-10-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)-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID45485031
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name4-(2-benzylimino-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\Cc3ccccc3)C(=O)C21
InChIInChI=1S/C26H33N3O2S/c1-16(2)19-14-20-17(3)13-21(19)23-22(20)24(30)29(25(23)31)28-11-7-8-12-32-26(28)27-15-18-9-5-4-6-10-18/h4-6,9-10,13,16,19-23H,7-8,11-12,14-15H2,1-3H3/b27-26-
InChIKeyIPROWVHDDFWBFT-RQZHXJHFSA-N
XLogP4.76
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 ≤ 54.76
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)-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-benzylimino-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 45485031) is 4-(2-benzylimino-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-benzylimino-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-benzylimino-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\Cc3ccccc3)C(=O)C21.
What is the InChIKey of 4-(2-benzylimino-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 IPROWVHDDFWBFT-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-16(2)19-14-20-17(3)13-21(19)23-22(20)24(30)29(25(23)31)28-11-7-8-12-32-26(28)27-15-18-9-5-4-6-10-18/h4-6,9-10,13,16,19-23H,7-8,11-12,14-15H2,1-3H3/b27-26-.
What are the key properties of 4-(2-benzylimino-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-benzylimino-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 451.64 g/mol, XLogP of 4.76, 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)-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 45485031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).