benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C41H46FN3O7 — CID 68501489

IUPACbenzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
SMILESCOCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCNC(=O)c4cccc(F)c4)cc3)cc21
InChIInChI=1S/C41H46FN3O7/c1-48-22-6-19-44-21-24-50-38-16-11-31(25-37(38)44)29-51-39-27-45(41(47)52-28-30-7-3-2-4-8-30)20-17-36(39)32-12-14-35(15-13-32)49-23-18-43-40(46)33-9-5-10-34(42)26-33/h2-5,7-16,25-26,36,39H,6,17-24,27-29H2,1H3,(H,43,46)
InChIKeyDCOLXEZOFNPCJY-UHFFFAOYSA-N
MW711.83 g/mol
LogP6.58
Rot. Bonds15

About benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68501489) has the molecular formula C41H46FN3O7 and a molecular weight of 711.83 g/mol. Its IUPAC name is benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
PubChem CID68501489
Molecular FormulaC41H46FN3O7
Molecular Weight711.83 g/mol
Exact Mass711.33
IUPAC Namebenzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
SMILESCOCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCNC(=O)c4cccc(F)c4)cc3)cc21
InChIInChI=1S/C41H46FN3O7/c1-48-22-6-19-44-21-24-50-38-16-11-31(25-37(38)44)29-51-39-27-45(41(47)52-28-30-7-3-2-4-8-30)20-17-36(39)32-12-14-35(15-13-32)49-23-18-43-40(46)33-9-5-10-34(42)26-33/h2-5,7-16,25-26,36,39H,6,17-24,27-29H2,1H3,(H,43,46)
InChIKeyDCOLXEZOFNPCJY-UHFFFAOYSA-N
XLogP6.58
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.83
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68501489) is benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCNC(=O)c4cccc(F)c4)cc3)cc21.
What is the InChIKey of benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is DCOLXEZOFNPCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN3O7/c1-48-22-6-19-44-21-24-50-38-16-11-31(25-37(38)44)29-51-39-27-45(41(47)52-28-30-7-3-2-4-8-30)20-17-36(39)32-12-14-35(15-13-32)49-23-18-43-40(46)33-9-5-10-34(42)26-33/h2-5,7-16,25-26,36,39H,6,17-24,27-29H2,1H3,(H,43,46).
What are the key properties of benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?
benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 711.83 g/mol, XLogP of 6.58, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-[(3-fluorobenzoyl)amino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68501489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).