3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide

C31H30FN3O3 — CID 3659813

About 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide

3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide (PubChem CID 3659813) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide
• PubChem CID: 3659813
• Molecular Formula: C31H30FN3O3
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.23
• IUPAC Name: 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)N1CCn2cccc2C1c1cccc(Oc2ccccc2)c1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C31H30FN3O3/c1-22(2)35(31(37)24-10-6-11-25(32)19-24)21-29(36)34-18-17-33-16-8-15-28(33)30(34)23-9-7-14-27(20-23)38-26-12-4-3-5-13-26/h3-16,19-20,22,30H,17-18,21H2,1-2H3
• InChIKey: VIWFDTKWFPDXHU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide (CID 3659813) is 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1CCn2cccc2C1c1cccc(Oc2ccccc2)c1)C(=O)c1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide?

The InChIKey is VIWFDTKWFPDXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-22(2)35(31(37)24-10-6-11-25(32)19-24)21-29(36)34-18-17-33-16-8-15-28(33)30(34)23-9-7-14-27(20-23)38-26-12-4-3-5-13-26/h3-16,19-20,22,30H,17-18,21H2,1-2H3.

What are the key properties of 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide?

3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide has a molecular weight of 511.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3659813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).