[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C25H27F4N5O2 — CID 145303947

About [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 145303947) has the molecular formula C25H27F4N5O2 and a molecular weight of 505.52 g/mol. Its IUPAC name is [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
• PubChem CID: 145303947
• Molecular Formula: C25H27F4N5O2
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.21
• IUPAC Name: [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
• SMILES: O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2cc(F)c(N3CC4CC3CO4)cc21
• InChI: InChI=1S/C25H27F4N5O2/c26-19-9-20-22(10-21(19)33-12-18-8-17(33)13-36-18)34(11-16-2-1-5-30-23(16)31-20)24(35)15-3-6-32(7-4-15)14-25(27,28)29/h1-2,5,9-10,15,17-18H,3-4,6-8,11-14H2,(H,30,31)
• InChIKey: IDBXIGIZPJAPHV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

The IUPAC name of [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 145303947) is [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

What is the SMILES notation for [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

The canonical SMILES for [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2cc(F)c(N3CC4CC3CO4)cc21.

What is the InChIKey of [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

The InChIKey is IDBXIGIZPJAPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2/c26-19-9-20-22(10-21(19)33-12-18-8-17(33)13-36-18)34(11-16-2-1-5-30-23(16)31-20)24(35)15-3-6-32(7-4-15)14-25(27,28)29/h1-2,5,9-10,15,17-18H,3-4,6-8,11-14H2,(H,30,31).

What are the key properties of [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?

[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 505.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 145303947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).