[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C36H45FN6O6 — CID 59424309

IUPAC[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C36H45FN6O6/c1-22-18-23(19-29-31(22)39-35(46)48-29)20-30(33(44)41-14-8-25(9-15-41)24-6-12-40(2)13-7-24)49-36(47)42-16-10-27(11-17-42)43-21-26-4-3-5-28(37)32(26)38-34(43)45/h3-5,18-19,24-25,27,30H,6-17,20-21H2,1-2H3,(H,38,45)(H,39,46)
InChIKeyOMKYBNWEFJZXCN-UHFFFAOYSA-N
MW676.79 g/mol
LogP4.71
Rot. Bonds6

About [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 59424309) has the molecular formula C36H45FN6O6 and a molecular weight of 676.79 g/mol. Its IUPAC name is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID59424309
Molecular FormulaC36H45FN6O6
Molecular Weight676.79 g/mol
Exact Mass676.34
IUPAC Name[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C36H45FN6O6/c1-22-18-23(19-29-31(22)39-35(46)48-29)20-30(33(44)41-14-8-25(9-15-41)24-6-12-40(2)13-7-24)49-36(47)42-16-10-27(11-17-42)43-21-26-4-3-5-28(37)32(26)38-34(43)45/h3-5,18-19,24-25,27,30H,6-17,20-21H2,1-2H3,(H,38,45)(H,39,46)
InChIKeyOMKYBNWEFJZXCN-UHFFFAOYSA-N
XLogP4.71
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.79
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 59424309) is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is OMKYBNWEFJZXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN6O6/c1-22-18-23(19-29-31(22)39-35(46)48-29)20-30(33(44)41-14-8-25(9-15-41)24-6-12-40(2)13-7-24)49-36(47)42-16-10-27(11-17-42)43-21-26-4-3-5-28(37)32(26)38-34(43)45/h3-5,18-19,24-25,27,30H,6-17,20-21H2,1-2H3,(H,38,45)(H,39,46).
What are the key properties of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 676.79 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59424309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).