[8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C27H34N4O3 — CID 121389697

About [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 121389697) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• PubChem CID: 121389697
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• SMILES: CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CC(C4)O5)cc32)CC1
• InChI: InChI=1S/C27H34N4O3/c1-17(2)33-21-8-5-18(6-9-21)27(32)31-14-19-4-3-11-28-26(19)29-24-10-7-20(12-25(24)31)30-15-22-13-23(16-30)34-22/h3-4,7,10-12,17-18,21-23H,5-6,8-9,13-16H2,1-2H3,(H,28,29)
• InChIKey: LULPCDCWIDTIOQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The IUPAC name of [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 121389697) is [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

What is the SMILES notation for [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The canonical SMILES for [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CC(C4)O5)cc32)CC1.

What is the InChIKey of [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The InChIKey is LULPCDCWIDTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-17(2)33-21-8-5-18(6-9-21)27(32)31-14-19-4-3-11-28-26(19)29-24-10-7-20(12-25(24)31)30-15-22-13-23(16-30)34-22/h3-4,7,10-12,17-18,21-23H,5-6,8-9,13-16H2,1-2H3,(H,28,29).

What are the key properties of [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

[8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 462.59 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 121389697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).