N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide

C23H22FN3O3 — CID 42436888

About N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide

N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide (PubChem CID 42436888) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide
• PubChem CID: 42436888
• Molecular Formula: C23H22FN3O3
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.16
• IUPAC Name: N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide
• SMILES: COc1cccc(CCC(=O)NC[C@@H]2Cc3cc(F)cc(-c4cncnc4)c3O2)c1
• InChI: InChI=1S/C23H22FN3O3/c1-29-19-4-2-3-15(7-19)5-6-22(28)27-13-20-9-16-8-18(24)10-21(23(16)30-20)17-11-25-14-26-12-17/h2-4,7-8,10-12,14,20H,5-6,9,13H2,1H3,(H,27,28)/t20-/m0/s1
• InChIKey: WFTYBTUQYVDNFP-FQEVSTJZSA-N
• XLogP: 3.34
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?

The IUPAC name of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide (CID 42436888) is N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide.

What is the SMILES notation for N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?

The canonical SMILES for N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)NC[C@@H]2Cc3cc(F)cc(-c4cncnc4)c3O2)c1.

What is the InChIKey of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?

The InChIKey is WFTYBTUQYVDNFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-29-19-4-2-3-15(7-19)5-6-22(28)27-13-20-9-16-8-18(24)10-21(23(16)30-20)17-11-25-14-26-12-17/h2-4,7-8,10-12,14,20H,5-6,9,13H2,1H3,(H,27,28)/t20-/m0/s1.

What are the key properties of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?

N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 407.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 42436888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).