4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione

C36H45F3N8O3 — CID 11490955

IUPAC4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione
SMILESO=C(CC(Cc1cc(C(F)(F)F)c2[nH]ncc2c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H45F3N8O3/c37-36(38,39)30-21-24(20-27-23-41-43-33(27)30)19-26(34(49)46-14-6-28(7-15-46)44-17-10-40-11-18-44)22-32(48)45-12-8-29(9-13-45)47-16-5-25-3-1-2-4-31(25)42-35(47)50/h1-4,20-21,23,26,28-29,40H,5-19,22H2,(H,41,43)(H,42,50)
InChIKeyRFWJAPZSRMTDMI-UHFFFAOYSA-N
MW694.80 g/mol
LogP4.11
Rot. Bonds7

About 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione

4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione (PubChem CID 11490955) has the molecular formula C36H45F3N8O3 and a molecular weight of 694.80 g/mol. Its IUPAC name is 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione.

Molecular Properties

Compound Name4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione
PubChem CID11490955
Molecular FormulaC36H45F3N8O3
Molecular Weight694.80 g/mol
Exact Mass694.36
IUPAC Name4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione
SMILESO=C(CC(Cc1cc(C(F)(F)F)c2[nH]ncc2c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H45F3N8O3/c37-36(38,39)30-21-24(20-27-23-41-43-33(27)30)19-26(34(49)46-14-6-28(7-15-46)44-17-10-40-11-18-44)22-32(48)45-12-8-29(9-13-45)47-16-5-25-3-1-2-4-31(25)42-35(47)50/h1-4,20-21,23,26,28-29,40H,5-19,22H2,(H,41,43)(H,42,50)
InChIKeyRFWJAPZSRMTDMI-UHFFFAOYSA-N
XLogP4.11
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.80
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-bromo-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 18451989
1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11285141
2-[(7-chloro-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione
CID 18451965
2-[(7-ethyl-1H-indazol-5-yl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11181432
(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylpiperidin-1-yl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 58987932
(2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70888861
[(2R)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-[7-(trifluoromethyl)-1H-indazol-5-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258436
(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11857263
CID 89153338
CID 89153338
2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 70974074
2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 18451986
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69058101

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione?
The IUPAC name of 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione (CID 11490955) is 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione.
What is the SMILES notation for 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione?
The canonical SMILES for 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione is O=C(CC(Cc1cc(C(F)(F)F)c2[nH]ncc2c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione?
The InChIKey is RFWJAPZSRMTDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N8O3/c37-36(38,39)30-21-24(20-27-23-41-43-33(27)30)19-26(34(49)46-14-6-28(7-15-46)44-17-10-40-11-18-44)22-32(48)45-12-8-29(9-13-45)47-16-5-25-3-1-2-4-31(25)42-35(47)50/h1-4,20-21,23,26,28-29,40H,5-19,22H2,(H,41,43)(H,42,50).
What are the key properties of 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione?
4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione has a molecular weight of 694.80 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)-2-[[7-(trifluoromethyl)-1H-indazol-5-yl]methyl]butane-1,4-dione is sourced from PubChem (CID 11490955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).