14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

C31H28F2N2O7 — CID 139851822

IUPAC14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESO=C1OC2(OC1=O)N(Cc1ccccc1)C(=O)OC21CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H28F2N2O7/c32-24-10-6-22(7-11-24)26(23-8-12-25(33)13-9-23)39-19-18-34-16-14-30(15-17-34)31(40-27(36)28(37)41-31)35(29(38)42-30)20-21-4-2-1-3-5-21/h1-13,26H,14-20H2
InChIKeyMGEGYYKNQCXMSF-UHFFFAOYSA-N
MW578.57 g/mol
LogP4.31
Rot. Bonds8

About 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione

14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (PubChem CID 139851822) has the molecular formula C31H28F2N2O7 and a molecular weight of 578.57 g/mol. Its IUPAC name is 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.

Molecular Properties

Compound Name14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
PubChem CID139851822
Molecular FormulaC31H28F2N2O7
Molecular Weight578.57 g/mol
Exact Mass578.19
IUPAC Name14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
SMILESO=C1OC2(OC1=O)N(Cc1ccccc1)C(=O)OC21CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H28F2N2O7/c32-24-10-6-22(7-11-24)26(23-8-12-25(33)13-9-23)39-19-18-34-16-14-30(15-17-34)31(40-27(36)28(37)41-31)35(29(38)42-30)20-21-4-2-1-3-5-21/h1-13,26H,14-20H2
InChIKeyMGEGYYKNQCXMSF-UHFFFAOYSA-N
XLogP4.31
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 9805684
Bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
CID 57096247
3-[(2-Fluorophenyl)methyl]-8-(2-phenylmethoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902067
[4-phenyl-1-(2-phenylmethoxyacetyl)piperidin-4-yl] N-[(3,4-difluorophenyl)methyl]carbamate
CID 71134023
Bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate
CID 88631358
Bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
CID 88631391
Benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
CID 118970116
Benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
CID 130416519
1'-[6-[bis(4-fluorophenyl)methoxy]hexyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851803
1'-[5-[bis(4-fluorophenyl)methoxy]pentyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851804
1'-[4-[bis(4-fluorophenyl)methoxy]butyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851810
1'-[3-[bis(4-fluorophenyl)methoxy]propyl]spiro[8aH-[1,3]oxazolo[3,4-b][1,4,2]dioxazine-8,4'-piperidine]-2,3,6-trione
CID 139851814

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The IUPAC name of 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione (CID 139851822) is 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione.
What is the SMILES notation for 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The canonical SMILES for 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is O=C1OC2(OC1=O)N(Cc1ccccc1)C(=O)OC21CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
The InChIKey is MGEGYYKNQCXMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O7/c32-24-10-6-22(7-11-24)26(23-8-12-25(33)13-9-23)39-19-18-34-16-14-30(15-17-34)31(40-27(36)28(37)41-31)35(29(38)42-30)20-21-4-2-1-3-5-21/h1-13,26H,14-20H2.
What are the key properties of 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione?
14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione has a molecular weight of 578.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-9-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione is sourced from PubChem (CID 139851822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).