[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H38ClFN6O4 — CID 68607642

IUPAC[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESO=C(OC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(c2ccc(F)cc2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H38ClFN6O4/c37-30-20-23(19-27-22-39-41-33(27)30)21-32(34(45)42-14-9-25(10-15-42)24-5-7-28(38)8-6-24)48-36(47)43-16-12-29(13-17-43)44-18-11-26-3-1-2-4-31(26)40-35(44)46/h1-8,19-20,22,25,29,32H,9-18,21H2,(H,39,41)(H,40,46)
InChIKeyGQTGVXMPMKOBRW-UHFFFAOYSA-N
MW673.19 g/mol
LogP6.36
Rot. Bonds6

About [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68607642) has the molecular formula C36H38ClFN6O4 and a molecular weight of 673.19 g/mol. Its IUPAC name is [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID68607642
Molecular FormulaC36H38ClFN6O4
Molecular Weight673.19 g/mol
Exact Mass672.26
IUPAC Name[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESO=C(OC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(c2ccc(F)cc2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H38ClFN6O4/c37-30-20-23(19-27-22-39-41-33(27)30)21-32(34(45)42-14-9-25(10-15-42)24-5-7-28(38)8-6-24)48-36(47)43-16-12-29(13-17-43)44-18-11-26-3-1-2-4-31(26)40-35(44)46/h1-8,19-20,22,25,29,32H,9-18,21H2,(H,39,41)(H,40,46)
InChIKeyGQTGVXMPMKOBRW-UHFFFAOYSA-N
XLogP6.36
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.19
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258202
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258396
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258301
[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68610917
[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258374
[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258141
[1-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609849
[(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
[3-(1H-indazol-5-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609261
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
[3-(3,5-dichloro-4-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302280
[3-(3,5-dichloro-4-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301853

Frequently Asked Questions

What is the IUPAC name of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68607642) is [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(OC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(c2ccc(F)cc2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is GQTGVXMPMKOBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN6O4/c37-30-20-23(19-27-22-39-41-33(27)30)21-32(34(45)42-14-9-25(10-15-42)24-5-7-28(38)8-6-24)48-36(47)43-16-12-29(13-17-43)44-18-11-26-3-1-2-4-31(26)40-35(44)46/h1-8,19-20,22,25,29,32H,9-18,21H2,(H,39,41)(H,40,46).
What are the key properties of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 673.19 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(4-fluorophenyl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68607642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).