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

C35H43FN6O6 — CID 59424280

IUPAC[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)N2CCN(C3CCCCC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C35H43FN6O6/c1-22-18-23(19-28-30(22)38-34(45)47-28)20-29(32(43)40-16-14-39(15-17-40)25-7-3-2-4-8-25)48-35(46)41-12-10-26(11-13-41)42-21-24-6-5-9-27(36)31(24)37-33(42)44/h5-6,9,18-19,25-26,29H,2-4,7-8,10-17,20-21H2,1H3,(H,37,44)(H,38,45)
InChIKeyKLWCQPSXIUWGNK-UHFFFAOYSA-N
MW662.76 g/mol
LogP4.61
Rot. Bonds6

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

[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 59424280) has the molecular formula C35H43FN6O6 and a molecular weight of 662.76 g/mol. Its IUPAC name is [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID59424280
Molecular FormulaC35H43FN6O6
Molecular Weight662.76 g/mol
Exact Mass662.32
IUPAC Name[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)N2CCN(C3CCCCC3)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C35H43FN6O6/c1-22-18-23(19-28-30(22)38-34(45)47-28)20-29(32(43)40-16-14-39(15-17-40)25-7-3-2-4-8-25)48-35(46)41-12-10-26(11-13-41)42-21-24-6-5-9-27(36)31(24)37-33(42)44/h5-6,9,18-19,25-26,29H,2-4,7-8,10-17,20-21H2,1H3,(H,37,44)(H,38,45)
InChIKeyKLWCQPSXIUWGNK-UHFFFAOYSA-N
XLogP4.61
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.76
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 59424280) is [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)N2CCN(C3CCCCC3)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is KLWCQPSXIUWGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O6/c1-22-18-23(19-28-30(22)38-34(45)47-28)20-29(32(43)40-16-14-39(15-17-40)25-7-3-2-4-8-25)48-35(46)41-12-10-26(11-13-41)42-21-24-6-5-9-27(36)31(24)37-33(42)44/h5-6,9,18-19,25-26,29H,2-4,7-8,10-17,20-21H2,1H3,(H,37,44)(H,38,45).
What are the key properties of [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 662.76 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59424280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).