[(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

C35H37ClFN7O4 — CID 59258202

IUPAC[(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
SMILESO=C(O[C@H](Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C35H37ClFN7O4/c36-29-20-23(19-25-22-38-40-32(25)29)21-31(33(45)42-17-15-41(16-18-42)27-7-5-26(37)6-8-27)48-35(47)43-12-10-28(11-13-43)44-14-9-24-3-1-2-4-30(24)39-34(44)46/h1-8,19-20,22,28,31H,9-18,21H2,(H,38,40)(H,39,46)/t31-/m1/s1
InChIKeyGVVFZNRTLYYGAY-WJOKGBTCSA-N
MW674.18 g/mol
LogP5.31
Rot. Bonds6

About [(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

[(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 (PubChem CID 59258202) has the molecular formula C35H37ClFN7O4 and a molecular weight of 674.18 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59258202
Molecular FormulaC35H37ClFN7O4
Molecular Weight674.18 g/mol
Exact Mass673.26
IUPAC Name[(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
SMILESO=C(O[C@H](Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C35H37ClFN7O4/c36-29-20-23(19-25-22-38-40-32(25)29)21-31(33(45)42-17-15-41(16-18-42)27-7-5-26(37)6-8-27)48-35(47)43-12-10-28(11-13-43)44-14-9-24-3-1-2-4-30(24)39-34(44)46/h1-8,19-20,22,28,31H,9-18,21H2,(H,38,40)(H,39,46)/t31-/m1/s1
InChIKeyGVVFZNRTLYYGAY-WJOKGBTCSA-N
XLogP5.31
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.18
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
[(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
[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
[(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59842654
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@H](Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of [(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?
The InChIKey is GVVFZNRTLYYGAY-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37ClFN7O4/c36-29-20-23(19-25-22-38-40-32(25)29)21-31(33(45)42-17-15-41(16-18-42)27-7-5-26(37)6-8-27)48-35(47)43-12-10-28(11-13-43)44-14-9-24-3-1-2-4-30(24)39-34(44)46/h1-8,19-20,22,28,31H,9-18,21H2,(H,38,40)(H,39,46)/t31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 674.18 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).