[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C25H29F3N4O2 — CID 121389753

IUPAC[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(C3CCOCC3)cc21
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)16-31-10-5-18(6-11-31)24(33)32-15-20-2-1-9-29-23(20)30-21-4-3-19(14-22(21)32)17-7-12-34-13-8-17/h1-4,9,14,17-18H,5-8,10-13,15-16H2,(H,29,30)
InChIKeyJARALOIUHZIBNA-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.84
Rot. Bonds3

About [8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 121389753) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is [8-(oxan-4-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-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID121389753
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cccnc2Nc2ccc(C3CCOCC3)cc21
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)16-31-10-5-18(6-11-31)24(33)32-15-20-2-1-9-29-23(20)30-21-4-3-19(14-22(21)32)17-7-12-34-13-8-17/h1-4,9,14,17-18H,5-8,10-13,15-16H2,(H,29,30)
InChIKeyJARALOIUHZIBNA-UHFFFAOYSA-N
XLogP4.84
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(oxan-4-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-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 121389753) is [8-(oxan-4-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-(oxan-4-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-(oxan-4-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)N1Cc2cccnc2Nc2ccc(C3CCOCC3)cc21.
What is the InChIKey of [8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is JARALOIUHZIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c26-25(27,28)16-31-10-5-18(6-11-31)24(33)32-15-20-2-1-9-29-23(20)30-21-4-3-19(14-22(21)32)17-7-12-34-13-8-17/h1-4,9,14,17-18H,5-8,10-13,15-16H2,(H,29,30).
What are the key properties of [8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[8-(oxan-4-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 474.53 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(oxan-4-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 121389753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).