[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate

C43H51FN4O9 — CID 70297905

IUPAC[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate
SMILESCOCCCN1CCOc2ccc(COC3CNCC(OC(=O)Cc4ccc(CON(O)O)cc4)C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C43H51FN4O9/c1-52-20-3-17-46-19-21-53-39-15-10-32(22-38(39)46)28-54-40-25-45-26-41(57-42(49)23-30-6-8-31(9-7-30)29-55-48(50)51)43(40)33-11-13-36(14-12-33)56-37-16-18-47(27-37)35-5-2-4-34(44)24-35/h2,4-15,22,24,37,40-41,43,45,50-51H,3,16-21,23,25-29H2,1H3
InChIKeyDFORVADQILHFJG-UHFFFAOYSA-N
MW786.90 g/mol
LogP5.66
Rot. Bonds17

About [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate

[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate (PubChem CID 70297905) has the molecular formula C43H51FN4O9 and a molecular weight of 786.90 g/mol. Its IUPAC name is [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate.

Molecular Properties

Compound Name[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate
PubChem CID70297905
Molecular FormulaC43H51FN4O9
Molecular Weight786.90 g/mol
Exact Mass786.36
IUPAC Name[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate
SMILESCOCCCN1CCOc2ccc(COC3CNCC(OC(=O)Cc4ccc(CON(O)O)cc4)C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C43H51FN4O9/c1-52-20-3-17-46-19-21-53-39-15-10-32(22-38(39)46)28-54-40-25-45-26-41(57-42(49)23-30-6-8-31(9-7-30)29-55-48(50)51)43(40)33-11-13-36(14-12-33)56-37-16-18-47(27-37)35-5-2-4-34(44)24-35/h2,4-15,22,24,37,40-41,43,45,50-51H,3,16-21,23,25-29H2,1H3
InChIKeyDFORVADQILHFJG-UHFFFAOYSA-N
XLogP5.66
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.90
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate?
The IUPAC name of [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate (CID 70297905) is [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate.
What is the SMILES notation for [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate?
The canonical SMILES for [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate is COCCCN1CCOc2ccc(COC3CNCC(OC(=O)Cc4ccc(CON(O)O)cc4)C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21.
What is the InChIKey of [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate?
The InChIKey is DFORVADQILHFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51FN4O9/c1-52-20-3-17-46-19-21-53-39-15-10-32(22-38(39)46)28-54-40-25-45-26-41(57-42(49)23-30-6-8-31(9-7-30)29-55-48(50)51)43(40)33-11-13-36(14-12-33)56-37-16-18-47(27-37)35-5-2-4-34(44)24-35/h2,4-15,22,24,37,40-41,43,45,50-51H,3,16-21,23,25-29H2,1H3.
What are the key properties of [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate?
[4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate has a molecular weight of 786.90 g/mol, XLogP of 5.66, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(3-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl] 2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetate is sourced from PubChem (CID 70297905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).