5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide

C16H16FN3O2 — CID 96528884

About 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide

5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide (PubChem CID 96528884) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 96528884
• Molecular Formula: C16H16FN3O2
• Molecular Weight: 301.32 g/mol
• Exact Mass: 301.12
• IUPAC Name: 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
• SMILES: C[C@H]1c2cc(F)ccc2CCN1C(=O)c1cc(C(N)=O)c[nH]1
• InChI: InChI=1S/C16H16FN3O2/c1-9-13-7-12(17)3-2-10(13)4-5-20(9)16(22)14-6-11(8-19-14)15(18)21/h2-3,6-9,19H,4-5H2,1H3,(H2,18,21)/t9-/m0/s1
• InChIKey: SJSFWHGGICCMKP-VIFPVBQESA-N
• XLogP: 2.01
• TPSA: 79.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.32
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide (CID 96528884) is 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide is C[C@H]1c2cc(F)ccc2CCN1C(=O)c1cc(C(N)=O)c[nH]1.

What is the InChIKey of 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide?

The InChIKey is SJSFWHGGICCMKP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-9-13-7-12(17)3-2-10(13)4-5-20(9)16(22)14-6-11(8-19-14)15(18)21/h2-3,6-9,19H,4-5H2,1H3,(H2,18,21)/t9-/m0/s1.

What are the key properties of 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide?

5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 96528884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).