8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid

C107H192F2N2O4 — CID 118962990

IUPAC8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid
SMILESO=C(O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIInChI=1S/C107H192F2N2O4/c108-102-87-83-100(84-88-102)104(101-85-89-103(109)90-86-101)111-96-82-81-95-110(105(112)113)94-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-78-92-106(99-111)91-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-6-4-2-1-3-5-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-79-93-107(106)114-97-98-115-107/h83-90,104H,1-82,91-99H2,(H,112,113)
InChIKeyAKUMIVQRFLQJAN-UHFFFAOYSA-N
MW1608.72 g/mol
LogP36.25
Rot. Bonds3

About 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid

8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid (PubChem CID 118962990) has the molecular formula C107H192F2N2O4 and a molecular weight of 1608.72 g/mol. Its IUPAC name is 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid.

Molecular Properties

Compound Name8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid
PubChem CID118962990
Molecular FormulaC107H192F2N2O4
Molecular Weight1608.72 g/mol
Exact Mass1607.49
IUPAC Name8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid
SMILESO=C(O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIInChI=1S/C107H192F2N2O4/c108-102-87-83-100(84-88-102)104(101-85-89-103(109)90-86-101)111-96-82-81-95-110(105(112)113)94-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-78-92-106(99-111)91-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-6-4-2-1-3-5-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-79-93-107(106)114-97-98-115-107/h83-90,104H,1-82,91-99H2,(H,112,113)
InChIKeyAKUMIVQRFLQJAN-UHFFFAOYSA-N
XLogP36.25
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001608.72
LogP ≤ 536.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid?
The IUPAC name of 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid (CID 118962990) is 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid.
What is the SMILES notation for 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid?
The canonical SMILES for 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid is O=C(O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1.
What is the InChIKey of 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid?
The InChIKey is AKUMIVQRFLQJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H192F2N2O4/c108-102-87-83-100(84-88-102)104(101-85-89-103(109)90-86-101)111-96-82-81-95-110(105(112)113)94-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-78-92-106(99-111)91-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-6-4-2-1-3-5-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-79-93-107(106)114-97-98-115-107/h83-90,104H,1-82,91-99H2,(H,112,113).
What are the key properties of 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid?
8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid has a molecular weight of 1608.72 g/mol, XLogP of 36.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(4-fluorophenyl)methyl]-1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylic acid is sourced from PubChem (CID 118962990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).