3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide

C33H40FN3O5 — CID 59457269

IUPAC3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCNC(=O)c4cccc(F)c4)cc3)cc21
InChIInChI=1S/C33H40FN3O5/c1-39-17-3-15-37-16-19-41-31-11-6-24(20-30(31)37)23-42-32-22-35-13-12-29(32)25-7-9-28(10-8-25)40-18-14-36-33(38)26-4-2-5-27(34)21-26/h2,4-11,20-21,29,32,35H,3,12-19,22-23H2,1H3,(H,36,38)/t29-,32+/m1/s1
InChIKeyLRDLDOPQUOYODK-PPTMTGTBSA-N
MW577.70 g/mol
LogP4.53
Rot. Bonds13

About 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide

3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide (PubChem CID 59457269) has the molecular formula C33H40FN3O5 and a molecular weight of 577.70 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide
PubChem CID59457269
Molecular FormulaC33H40FN3O5
Molecular Weight577.70 g/mol
Exact Mass577.30
IUPAC Name3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCNC(=O)c4cccc(F)c4)cc3)cc21
InChIInChI=1S/C33H40FN3O5/c1-39-17-3-15-37-16-19-41-31-11-6-24(20-30(31)37)23-42-32-22-35-13-12-29(32)25-7-9-28(10-8-25)40-18-14-36-33(38)26-4-2-5-27(34)21-26/h2,4-11,20-21,29,32,35H,3,12-19,22-23H2,1H3,(H,36,38)/t29-,32+/m1/s1
InChIKeyLRDLDOPQUOYODK-PPTMTGTBSA-N
XLogP4.53
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide (CID 59457269) is 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCNC(=O)c4cccc(F)c4)cc3)cc21.
What is the InChIKey of 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide?
The InChIKey is LRDLDOPQUOYODK-PPTMTGTBSA-N. The full InChI is InChI=1S/C33H40FN3O5/c1-39-17-3-15-37-16-19-41-31-11-6-24(20-30(31)37)23-42-32-22-35-13-12-29(32)25-7-9-28(10-8-25)40-18-14-36-33(38)26-4-2-5-27(34)21-26/h2,4-11,20-21,29,32,35H,3,12-19,22-23H2,1H3,(H,36,38)/t29-,32+/m1/s1.
What are the key properties of 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide?
3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide has a molecular weight of 577.70 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]benzamide is sourced from PubChem (CID 59457269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).