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

C20H20BrF3N4O — CID 121389541

IUPAC(8-bromo-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(Br)cc21
InChIInChI=1S/C20H20BrF3N4O/c21-15-3-4-16-17(10-15)28(11-14-2-1-7-25-18(14)26-16)19(29)13-5-8-27(9-6-13)12-20(22,23)24/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,25,26)
InChIKeyOZXFSTZCZWUBPI-UHFFFAOYSA-N
MW469.31 g/mol
LogP4.71
Rot. Bonds2

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

(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 121389541) has the molecular formula C20H20BrF3N4O and a molecular weight of 469.31 g/mol. Its IUPAC name is (8-bromo-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-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID121389541
Molecular FormulaC20H20BrF3N4O
Molecular Weight469.31 g/mol
Exact Mass468.08
IUPAC Name(8-bromo-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(Br)cc21
InChIInChI=1S/C20H20BrF3N4O/c21-15-3-4-16-17(10-15)28(11-14-2-1-7-25-18(14)26-16)19(29)13-5-8-27(9-6-13)12-20(22,23)24/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,25,26)
InChIKeyOZXFSTZCZWUBPI-UHFFFAOYSA-N
XLogP4.71
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 121389682
[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
3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one
CID 121389548
[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
[8-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 155072575
(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone
CID 129102775
[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389803
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanone
CID 121389831
[(1R,3S,4R)-4-ethyl-3-(trifluoromethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 146174900
[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone
CID 154974283
[8-(3,6-dihydro-2H-pyran-4-yl)-8-methyl-7,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 162575800

Frequently Asked Questions

What is the IUPAC name of (8-bromo-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-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 121389541) is (8-bromo-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-bromo-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-bromo-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(Br)cc21.
What is the InChIKey of (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is OZXFSTZCZWUBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N4O/c21-15-3-4-16-17(10-15)28(11-14-2-1-7-25-18(14)26-16)19(29)13-5-8-27(9-6-13)12-20(22,23)24/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,25,26).
What are the key properties of (8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
(8-bromo-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 469.31 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-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 121389541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).