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

C31H32F2N2O4 — CID 130416519

IUPACbenzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(OCCO2)C2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C31H32F2N2O4/c32-26-10-6-24(7-11-26)28(25-8-12-27(33)13-9-25)34-16-14-30(21-34)22-35(17-15-31(30)38-18-19-39-31)29(36)37-20-23-4-2-1-3-5-23/h1-13,28H,14-22H2
InChIKeyATSOVFOCNQADBW-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.53
Rot. Bonds5

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

benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate (PubChem CID 130416519) has the molecular formula C31H32F2N2O4 and a molecular weight of 534.60 g/mol. Its IUPAC name is benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
PubChem CID130416519
Molecular FormulaC31H32F2N2O4
Molecular Weight534.60 g/mol
Exact Mass534.23
IUPAC Namebenzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(OCCO2)C2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C31H32F2N2O4/c32-26-10-6-24(7-11-26)28(25-8-12-27(33)13-9-25)34-16-14-30(21-34)22-35(17-15-31(30)38-18-19-39-31)29(36)37-20-23-4-2-1-3-5-23/h1-13,28H,14-22H2
InChIKeyATSOVFOCNQADBW-UHFFFAOYSA-N
XLogP5.53
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
The IUPAC name of benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate (CID 130416519) is benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate.
What is the SMILES notation for benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
The canonical SMILES for benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate is O=C(OCc1ccccc1)N1CCC2(OCCO2)C2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1.
What is the InChIKey of benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
The InChIKey is ATSOVFOCNQADBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O4/c32-26-10-6-24(7-11-26)28(25-8-12-27(33)13-9-25)34-16-14-30(21-34)22-35(17-15-31(30)38-18-19-39-31)29(36)37-20-23-4-2-1-3-5-23/h1-13,28H,14-22H2.
What are the key properties of benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate has a molecular weight of 534.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate is sourced from PubChem (CID 130416519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).