benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C42H48F2N2O7 — CID 67369518

About benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 67369518) has the molecular formula C42H48F2N2O7 and a molecular weight of 730.85 g/mol. Its IUPAC name is benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 67369518
• Molecular Formula: C42H48F2N2O7
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.34
• IUPAC Name: benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O)C3c3ccc(COCCCc4cc(F)ccc4F)cc3)cc21
• InChI: InChI=1S/C42H48F2N2O7/c1-49-20-6-18-45-19-22-51-39-17-12-32(23-37(39)45)29-52-40-26-46(42(48)53-28-30-7-3-2-4-8-30)25-38(47)41(40)33-13-10-31(11-14-33)27-50-21-5-9-34-24-35(43)15-16-36(34)44/h2-4,7-8,10-17,23-24,38,40-41,47H,5-6,9,18-22,25-29H2,1H3
• InChIKey: HOQPRYWXFUIFEE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 67369518) is benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CC(O)C3c3ccc(COCCCc4cc(F)ccc4F)cc3)cc21.

What is the InChIKey of benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is HOQPRYWXFUIFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N2O7/c1-49-20-6-18-45-19-22-51-39-17-12-32(23-37(39)45)29-52-40-26-46(42(48)53-28-30-7-3-2-4-8-30)25-38(47)41(40)33-13-10-31(11-14-33)27-50-21-5-9-34-24-35(43)15-16-36(34)44/h2-4,7-8,10-17,23-24,38,40-41,47H,5-6,9,18-22,25-29H2,1H3.

What are the key properties of benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 730.85 g/mol, XLogP of 7.03, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[3-(2,5-difluorophenyl)propoxymethyl]phenyl]-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67369518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).