2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C30H40FN3O3 — CID 133073960

About 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 133073960) has the molecular formula C30H40FN3O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 133073960
• Molecular Formula: C30H40FN3O3
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.31
• IUPAC Name: 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCc3ccc(F)cc3)ccc21
• InChI: InChI=1S/C30H40FN3O3/c1-23(35)34-18-6-4-2-3-5-17-33(28-14-19-37-20-15-28)22-26-21-25(9-12-29(26)34)30(36)32-16-13-24-7-10-27(31)11-8-24/h7-12,21,28H,2-6,13-20,22H2,1H3,(H,32,36)
• InChIKey: SXQFGXHKZQDVCR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 133073960) is 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCc3ccc(F)cc3)ccc21.

What is the InChIKey of 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is SXQFGXHKZQDVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O3/c1-23(35)34-18-6-4-2-3-5-17-33(28-14-19-37-20-15-28)22-26-21-25(9-12-29(26)34)30(36)32-16-13-24-7-10-27(31)11-8-24/h7-12,21,28H,2-6,13-20,22H2,1H3,(H,32,36).

What are the key properties of 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 509.67 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 133073960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).