3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane

C23H26F2N2O2 — CID 118970015

IUPAC3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCC3(CNCCC34OCCO4)C2)cc1
InChIInChI=1S/C23H26F2N2O2/c24-19-5-1-17(2-6-19)21(18-3-7-20(25)8-4-18)27-12-10-22(16-27)15-26-11-9-23(22)28-13-14-29-23/h1-8,21,26H,9-16H2
InChIKeyBDEDVHHNVRTTAN-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.48
Rot. Bonds3

About 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane

3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane (PubChem CID 118970015) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane
PubChem CID118970015
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCC3(CNCCC34OCCO4)C2)cc1
InChIInChI=1S/C23H26F2N2O2/c24-19-5-1-17(2-6-19)21(18-3-7-20(25)8-4-18)27-12-10-22(16-27)15-26-11-9-23(22)28-13-14-29-23/h1-8,21,26H,9-16H2
InChIKeyBDEDVHHNVRTTAN-UHFFFAOYSA-N
XLogP3.48
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane (CID 118970015) is 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane is Fc1ccc(C(c2ccc(F)cc2)N2CCC3(CNCCC34OCCO4)C2)cc1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane?
The InChIKey is BDEDVHHNVRTTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c24-19-5-1-17(2-6-19)21(18-3-7-20(25)8-4-18)27-12-10-22(16-27)15-26-11-9-23(22)28-13-14-29-23/h1-8,21,26H,9-16H2.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane?
3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane has a molecular weight of 400.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane is sourced from PubChem (CID 118970015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).