6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C33H38F2N2O6 — CID 68500798

IUPAC6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOc4ccc(F)c(F)c4)cc3)cc21
InChIInChI=1S/C33H38F2N2O6/c1-39-15-2-14-37-30-18-23(4-11-31(30)43-22-33(37)38)21-42-32-20-36-13-12-27(32)24-5-7-25(8-6-24)40-16-3-17-41-26-9-10-28(34)29(35)19-26/h4-11,18-19,27,32,36H,2-3,12-17,20-22H2,1H3
InChIKeyVBMDYJNCZUTBOU-UHFFFAOYSA-N
MW596.67 g/mol
LogP5.24
Rot. Bonds14

About 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 68500798) has the molecular formula C33H38F2N2O6 and a molecular weight of 596.67 g/mol. Its IUPAC name is 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID68500798
Molecular FormulaC33H38F2N2O6
Molecular Weight596.67 g/mol
Exact Mass596.27
IUPAC Name6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOc4ccc(F)c(F)c4)cc3)cc21
InChIInChI=1S/C33H38F2N2O6/c1-39-15-2-14-37-30-18-23(4-11-31(30)43-22-33(37)38)21-42-32-20-36-13-12-27(32)24-5-7-25(8-6-24)40-16-3-17-41-26-9-10-28(34)29(35)19-26/h4-11,18-19,27,32,36H,2-3,12-17,20-22H2,1H3
InChIKeyVBMDYJNCZUTBOU-UHFFFAOYSA-N
XLogP5.24
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 68500798) is 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOc4ccc(F)c(F)c4)cc3)cc21.
What is the InChIKey of 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is VBMDYJNCZUTBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N2O6/c1-39-15-2-14-37-30-18-23(4-11-31(30)43-22-33(37)38)21-42-32-20-36-13-12-27(32)24-5-7-25(8-6-24)40-16-3-17-41-26-9-10-28(34)29(35)19-26/h4-11,18-19,27,32,36H,2-3,12-17,20-22H2,1H3.
What are the key properties of 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 596.67 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[3-(3,4-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 68500798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).