[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H47F3N6O7 — CID 59257935

IUPAC[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-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)N2CCC(N3CCC(O)(C(F)(F)F)CC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C38H47F3N6O7/c1-24-21-25(22-30-32(24)43(2)35(50)53-30)23-31(33(48)45-14-8-27(9-15-45)44-19-12-37(52,13-20-44)38(39,40)41)54-36(51)46-16-10-28(11-17-46)47-18-7-26-5-3-4-6-29(26)42-34(47)49/h3-6,21-22,27-28,31,52H,7-20,23H2,1-2H3,(H,42,49)/t31-/m1/s1
InChIKeyFLMCSTOICIDKNG-WJOKGBTCSA-N
MW756.82 g/mol
LogP4.42
Rot. Bonds6

About [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59257935) has the molecular formula C38H47F3N6O7 and a molecular weight of 756.82 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID59257935
Molecular FormulaC38H47F3N6O7
Molecular Weight756.82 g/mol
Exact Mass756.35
IUPAC Name[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-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)N2CCC(N3CCC(O)(C(F)(F)F)CC3)CC2)cc2oc(=O)n(C)c12
InChIInChI=1S/C38H47F3N6O7/c1-24-21-25(22-30-32(24)43(2)35(50)53-30)23-31(33(48)45-14-8-27(9-15-45)44-19-12-37(52,13-20-44)38(39,40)41)54-36(51)46-16-10-28(11-17-46)47-18-7-26-5-3-4-6-29(26)42-34(47)49/h3-6,21-22,27-28,31,52H,7-20,23H2,1-2H3,(H,42,49)/t31-/m1/s1
InChIKeyFLMCSTOICIDKNG-WJOKGBTCSA-N
XLogP4.42
TPSA140.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.82
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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 [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-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 59257935) is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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 [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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 [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-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)N2CCC(N3CCC(O)(C(F)(F)F)CC3)CC2)cc2oc(=O)n(C)c12.
What is the InChIKey of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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 FLMCSTOICIDKNG-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H47F3N6O7/c1-24-21-25(22-30-32(24)43(2)35(50)53-30)23-31(33(48)45-14-8-27(9-15-45)44-19-12-37(52,13-20-44)38(39,40)41)54-36(51)46-16-10-28(11-17-46)47-18-7-26-5-3-4-6-29(26)42-34(47)49/h3-6,21-22,27-28,31,52H,7-20,23H2,1-2H3,(H,42,49)/t31-/m1/s1.
What are the key properties of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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 756.82 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]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 59257935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).