8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane

C27H36ClN5O3S — CID 178124072

About 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane

8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 178124072) has the molecular formula C27H36ClN5O3S and a molecular weight of 546.14 g/mol. Its IUPAC name is 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane
• PubChem CID: 178124072
• Molecular Formula: C27H36ClN5O3S
• Molecular Weight: 546.14 g/mol
• Exact Mass: 545.22
• IUPAC Name: 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane
• SMILES: O=S(=O)(N1CCC2(CCCO2)CC1)N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)C(C23CCC(C2)C3)C1
• InChI: InChI=1S/C27H36ClN5O3S/c28-22-2-3-24-21(12-22)16-32(37(34,35)31-9-7-27(8-10-31)5-1-11-36-27)18-25(26-6-4-20(13-26)14-26)33(24)17-23-15-29-19-30-23/h2-3,12,15,19-20,25H,1,4-11,13-14,16-18H2,(H,29,30)
• InChIKey: OTMGAYYNCRHKOY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.14
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane?

The IUPAC name of 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane (CID 178124072) is 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane.

What is the SMILES notation for 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane?

The canonical SMILES for 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane is O=S(=O)(N1CCC2(CCCO2)CC1)N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)C(C23CCC(C2)C3)C1.

What is the InChIKey of 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane?

The InChIKey is OTMGAYYNCRHKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O3S/c28-22-2-3-24-21(12-22)16-32(37(34,35)31-9-7-27(8-10-31)5-1-11-36-27)18-25(26-6-4-20(13-26)14-26)33(24)17-23-15-29-19-30-23/h2-3,12,15,19-20,25H,1,4-11,13-14,16-18H2,(H,29,30).

What are the key properties of 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane?

8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 546.14 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-(1-bicyclo[2.1.1]hexanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 178124072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).