[3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C28H35ClN4O3 — CID 166626459

About [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 166626459) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• PubChem CID: 166626459
• Molecular Formula: C28H35ClN4O3
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.24
• IUPAC Name: [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• SMILES: CC(C)OC1CCC(C(=O)N2Cc3cc(Cl)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
• InChI: InChI=1S/C28H35ClN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)
• InChIKey: MWCWTOAPMNWRBE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The IUPAC name of [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 166626459) is [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

What is the SMILES notation for [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The canonical SMILES for [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cc(Cl)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1.

What is the InChIKey of [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The InChIKey is MWCWTOAPMNWRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31).

What are the key properties of [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

[3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 511.07 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 166626459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).