[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H39FN6O6 — CID 16734708

IUPAC[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C36H39FN6O6/c1-23-20-24(21-30-32(23)39-35(46)48-30)22-31(33(44)41-18-16-40(17-19-41)27-8-6-26(37)7-9-27)49-36(47)42-13-11-28(12-14-42)43-15-10-25-4-2-3-5-29(25)38-34(43)45/h2-9,20-21,28,31H,10-19,22H2,1H3,(H,38,45)(H,39,46)/t31-/m1/s1
InChIKeyLZCGWFGHCCOYCG-WJOKGBTCSA-N
MW670.74 g/mol
LogP4.52
Rot. Bonds6

About [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 16734708) has the molecular formula C36H39FN6O6 and a molecular weight of 670.74 g/mol. Its IUPAC name is [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID16734708
Molecular FormulaC36H39FN6O6
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC Name[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C36H39FN6O6/c1-23-20-24(21-30-32(23)39-35(46)48-30)22-31(33(44)41-18-16-40(17-19-41)27-8-6-26(37)7-9-27)49-36(47)42-13-11-28(12-14-42)43-15-10-25-4-2-3-5-29(25)38-34(43)45/h2-9,20-21,28,31H,10-19,22H2,1H3,(H,38,45)(H,39,46)/t31-/m1/s1
InChIKeyLZCGWFGHCCOYCG-WJOKGBTCSA-N
XLogP4.52
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.74
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 16734708) is [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is LZCGWFGHCCOYCG-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H39FN6O6/c1-23-20-24(21-30-32(23)39-35(46)48-30)22-31(33(44)41-18-16-40(17-19-41)27-8-6-26(37)7-9-27)49-36(47)42-13-11-28(12-14-42)43-15-10-25-4-2-3-5-29(25)38-34(43)45/h2-9,20-21,28,31H,10-19,22H2,1H3,(H,38,45)(H,39,46)/t31-/m1/s1.
What are the key properties of [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 670.74 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 16734708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).