[8-[(1S,4S)-1-methyl-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

C26H30F3N5O2 — CID 121389857

About [8-[(1S,4S)-1-methyl-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

[8-[(1S,4S)-1-methyl-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 121389857) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is [8-[(1S,4S)-1-methyl-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: [8-[(1S,4S)-1-methyl-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: 121389857
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: [8-[(1S,4S)-1-methyl-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: C[C@@]12C[C@@H](CO1)N(c1ccc3c(c1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N3)C2
• InChI: InChI=1S/C26H30F3N5O2/c1-25-12-20(14-36-25)34(15-25)19-4-5-21-22(11-19)33(13-18-3-2-8-30-23(18)31-21)24(35)17-6-9-32(10-7-17)16-26(27,28)29/h2-5,8,11,17,20H,6-7,9-10,12-16H2,1H3,(H,30,31)/t20-,25-/m0/s1
• InChIKey: GDCPOSYERYGQOJ-CPJSRVTESA-N
• XLogP: 4.31
• 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	501.55
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-[(1S,4S)-1-methyl-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 [8-[(1S,4S)-1-methyl-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 121389857) is [8-[(1S,4S)-1-methyl-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 [8-[(1S,4S)-1-methyl-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 [8-[(1S,4S)-1-methyl-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 C[C@@]12C[C@@H](CO1)N(c1ccc3c(c1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N3)C2.

What is the InChIKey of [8-[(1S,4S)-1-methyl-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 GDCPOSYERYGQOJ-CPJSRVTESA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-25-12-20(14-36-25)34(15-25)19-4-5-21-22(11-19)33(13-18-3-2-8-30-23(18)31-21)24(35)17-6-9-32(10-7-17)16-26(27,28)29/h2-5,8,11,17,20H,6-7,9-10,12-16H2,1H3,(H,30,31)/t20-,25-/m0/s1.

What are the key properties of [8-[(1S,4S)-1-methyl-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?

[8-[(1S,4S)-1-methyl-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 501.55 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(1S,4S)-1-methyl-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 121389857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).