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

C32H35FN2O4 — CID 118970116

IUPACbenzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
SMILESCc1ccc(C(c2ccc(F)cc2)N2CCC3(CN(C(=O)OCc4ccccc4)CCC34OCCO4)C2)cc1
InChIInChI=1S/C32H35FN2O4/c1-24-7-9-26(10-8-24)29(27-11-13-28(33)14-12-27)34-17-15-31(22-34)23-35(18-16-32(31)38-19-20-39-32)30(36)37-21-25-5-3-2-4-6-25/h2-14,29H,15-23H2,1H3
InChIKeyAANCVENIKSIHFM-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.70
Rot. Bonds5

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

benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate (PubChem CID 118970116) has the molecular formula C32H35FN2O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
PubChem CID118970116
Molecular FormulaC32H35FN2O4
Molecular Weight530.64 g/mol
Exact Mass530.26
IUPAC Namebenzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate
SMILESCc1ccc(C(c2ccc(F)cc2)N2CCC3(CN(C(=O)OCc4ccccc4)CCC34OCCO4)C2)cc1
InChIInChI=1S/C32H35FN2O4/c1-24-7-9-26(10-8-24)29(27-11-13-28(33)14-12-27)34-17-15-31(22-34)23-35(18-16-32(31)38-19-20-39-32)30(36)37-21-25-5-3-2-4-6-25/h2-14,29H,15-23H2,1H3
InChIKeyAANCVENIKSIHFM-UHFFFAOYSA-N
XLogP5.70
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
The IUPAC name of benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate (CID 118970116) is benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate.
What is the SMILES notation for benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
The canonical SMILES for benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate is Cc1ccc(C(c2ccc(F)cc2)N2CCC3(CN(C(=O)OCc4ccccc4)CCC34OCCO4)C2)cc1.
What is the InChIKey of benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
The InChIKey is AANCVENIKSIHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O4/c1-24-7-9-26(10-8-24)29(27-11-13-28(33)14-12-27)34-17-15-31(22-34)23-35(18-16-32(31)38-19-20-39-32)30(36)37-21-25-5-3-2-4-6-25/h2-14,29H,15-23H2,1H3.
What are the key properties of benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate?
benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate has a molecular weight of 530.64 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-fluorophenyl)-(4-methylphenyl)methyl]-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecane-13-carboxylate is sourced from PubChem (CID 118970116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).