1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide

C36H32FN3O5 — CID 58065196

IUPAC1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide
SMILESCOc1cc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CN(Cc5ccccc5)C4)cc3)c2cc1OC
InChIInChI=1S/C36H32FN3O5/c1-43-32-19-25-9-6-10-31(30(25)20-33(32)44-2)45-29-17-15-28(16-18-29)39-35(42)36(34(41)38-27-13-11-26(37)12-14-27)22-40(23-36)21-24-7-4-3-5-8-24/h3-20H,21-23H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyNKTPDXHIFIEWAA-UHFFFAOYSA-N
MW605.67 g/mol
LogP6.87
Rot. Bonds10

About 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide

1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide (PubChem CID 58065196) has the molecular formula C36H32FN3O5 and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide
PubChem CID58065196
Molecular FormulaC36H32FN3O5
Molecular Weight605.67 g/mol
Exact Mass605.23
IUPAC Name1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide
SMILESCOc1cc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CN(Cc5ccccc5)C4)cc3)c2cc1OC
InChIInChI=1S/C36H32FN3O5/c1-43-32-19-25-9-6-10-31(30(25)20-33(32)44-2)45-29-17-15-28(16-18-29)39-35(42)36(34(41)38-27-13-11-26(37)12-14-27)22-40(23-36)21-24-7-4-3-5-8-24/h3-20H,21-23H2,1-2H3,(H,38,41)(H,39,42)
InChIKeyNKTPDXHIFIEWAA-UHFFFAOYSA-N
XLogP6.87
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide?
The IUPAC name of 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide (CID 58065196) is 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide.
What is the SMILES notation for 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide?
The canonical SMILES for 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide is COc1cc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CN(Cc5ccccc5)C4)cc3)c2cc1OC.
What is the InChIKey of 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide?
The InChIKey is NKTPDXHIFIEWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O5/c1-43-32-19-25-9-6-10-31(30(25)20-33(32)44-2)45-29-17-15-28(16-18-29)39-35(42)36(34(41)38-27-13-11-26(37)12-14-27)22-40(23-36)21-24-7-4-3-5-8-24/h3-20H,21-23H2,1-2H3,(H,38,41)(H,39,42).
What are the key properties of 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide?
1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide has a molecular weight of 605.67 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-3-N'-(4-fluorophenyl)azetidine-3,3-dicarboxamide is sourced from PubChem (CID 58065196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).