N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C32H39FN2O3 — CID 110072400

About N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072400) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072400
• Molecular Formula: C32H39FN2O3
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.29
• IUPAC Name: N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: CC(C)CCN1CCOCCOc2ccc(C(=O)NCCc3ccc(F)cc3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C32H39FN2O3/c1-24(2)13-15-35-16-17-37-18-19-38-31-11-8-28(22-29(31)21-26-4-3-5-27(20-26)23-35)32(36)34-14-12-25-6-9-30(33)10-7-25/h3-11,20,22,24H,12-19,21,23H2,1-2H3,(H,34,36)
• InChIKey: BLGBCIMMOZMZQZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072400) is N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CC(C)CCN1CCOCCOc2ccc(C(=O)NCCc3ccc(F)cc3)cc2Cc2cccc(c2)C1.

What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is BLGBCIMMOZMZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-24(2)13-15-35-16-17-37-18-19-38-31-11-8-28(22-29(31)21-26-4-3-5-27(20-26)23-35)32(36)34-14-12-25-6-9-30(33)10-7-25/h3-11,20,22,24H,12-19,21,23H2,1-2H3,(H,34,36).

What are the key properties of N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).