[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-(2-nitrooxyethoxy)ethyl carbonate

C39H49FN4O11 — CID 25176226

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-(2-nitrooxyethoxy)ethyl carbonate
SMILESCOCCCN1CCOc2ccc(COC3CNCC(OC(=O)OCCOCCO[N+](=O)[O-])C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C39H49FN4O11/c1-48-16-3-13-42-15-17-50-35-11-6-28(22-34(35)42)27-52-36-24-41-25-37(55-39(45)51-20-18-49-19-21-53-44(46)47)38(36)29-7-9-32(10-8-29)54-33-12-14-43(26-33)31-5-2-4-30(40)23-31/h2,4-11,22-23,33,36-38,41H,3,12-21,24-27H2,1H3
InChIKeyIDSCFGVCZLQLTF-UHFFFAOYSA-N
MW768.84 g/mol
LogP4.74
Rot. Bonds19

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-(2-nitrooxyethoxy)ethyl carbonate

[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-(2-nitrooxyethoxy)ethyl carbonate (PubChem CID 25176226) has the molecular formula C39H49FN4O11 and a molecular weight of 768.84 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-(2-nitrooxyethoxy)ethyl carbonate.

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-(2-nitrooxyethoxy)ethyl carbonate
PubChem CID25176226
Molecular FormulaC39H49FN4O11
Molecular Weight768.84 g/mol
Exact Mass768.34
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-(2-nitrooxyethoxy)ethyl carbonate
SMILESCOCCCN1CCOc2ccc(COC3CNCC(OC(=O)OCCOCCO[N+](=O)[O-])C3c3ccc(OC4CCN(c5cccc(F)c5)C4)cc3)cc21
InChIInChI=1S/C39H49FN4O11/c1-48-16-3-13-42-15-17-50-35-11-6-28(22-34(35)42)27-52-36-24-41-25-37(55-39(45)51-20-18-49-19-21-53-44(46)47)38(36)29-7-9-32(10-8-29)54-33-12-14-43(26-33)31-5-2-4-30(40)23-31/h2,4-11,22-23,33,36-38,41H,3,12-21,24-27H2,1H3
InChIKeyIDSCFGVCZLQLTF-UHFFFAOYSA-N
XLogP4.74
TPSA152.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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-(2-nitrooxyethoxy)ethyl carbonate 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 [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-(2-nitrooxyethoxy)ethyl carbonate?
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-(2-nitrooxyethoxy)ethyl carbonate (CID 25176226) 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-(2-nitrooxyethoxy)ethyl carbonate.
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-(2-nitrooxyethoxy)ethyl carbonate?
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-(2-nitrooxyethoxy)ethyl carbonate is COCCCN1CCOc2ccc(COC3CNCC(OC(=O)OCCOCCO[N+](=O)[O-])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-(2-nitrooxyethoxy)ethyl carbonate?
The InChIKey is IDSCFGVCZLQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN4O11/c1-48-16-3-13-42-15-17-50-35-11-6-28(22-34(35)42)27-52-36-24-41-25-37(55-39(45)51-20-18-49-19-21-53-44(46)47)38(36)29-7-9-32(10-8-29)54-33-12-14-43(26-33)31-5-2-4-30(40)23-31/h2,4-11,22-23,33,36-38,41H,3,12-21,24-27H2,1H3.
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-(2-nitrooxyethoxy)ethyl carbonate?
[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-(2-nitrooxyethoxy)ethyl carbonate has a molecular weight of 768.84 g/mol, XLogP of 4.74, 19 rotatable bonds, 1 hydrogen bond donors, and 14 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-(2-nitrooxyethoxy)ethyl carbonate is sourced from PubChem (CID 25176226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).