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

C35H43FN6O6 — CID 59424377

IUPAC[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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(N3CCCCC3)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)40-14-8-25(9-15-40)39-12-3-2-4-13-39)48-35(46)41-16-10-26(11-17-41)42-21-24-6-5-7-27(36)31(24)37-33(42)44/h5-7,18-19,25-26,29H,2-4,8-17,20-21H2,1H3,(H,37,44)(H,38,45)
InChIKeyNTERNQSOIUBGQC-UHFFFAOYSA-N
MW662.76 g/mol
LogP4.61
Rot. Bonds6

About [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 59424377) has the molecular formula C35H43FN6O6 and a molecular weight of 662.76 g/mol. Its IUPAC name is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID59424377
Molecular FormulaC35H43FN6O6
Molecular Weight662.76 g/mol
Exact Mass662.32
IUPAC Name[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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(N3CCCCC3)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)40-14-8-25(9-15-40)39-12-3-2-4-13-39)48-35(46)41-16-10-26(11-17-41)42-21-24-6-5-7-27(36)31(24)37-33(42)44/h5-7,18-19,25-26,29H,2-4,8-17,20-21H2,1H3,(H,37,44)(H,38,45)
InChIKeyNTERNQSOIUBGQC-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 [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 59424377) is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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(N3CCCCC3)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is NTERNQSOIUBGQC-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)40-14-8-25(9-15-40)39-12-3-2-4-13-39)48-35(46)41-16-10-26(11-17-41)42-21-24-6-5-7-27(36)31(24)37-33(42)44/h5-7,18-19,25-26,29H,2-4,8-17,20-21H2,1H3,(H,37,44)(H,38,45).
What are the key properties of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-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 [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59424377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).