(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione

C28H28FN5O3 — CID 58286411

About (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione

(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione (PubChem CID 58286411) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione
• PubChem CID: 58286411
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione
• SMILES: CC(C)[C@H](CC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H28FN5O3/c1-15(2)19(12-24(35)23-10-16-6-5-7-20(29)25(16)30-23)27(36)33-13-18-11-17(33)14-34(18)28(37)26-31-21-8-3-4-9-22(21)32-26/h3-10,15,17-19,30H,11-14H2,1-2H3,(H,31,32)/t17-,18-,19-/m0/s1
• InChIKey: BCAYDVQRSIOOFC-FHWLQOOXSA-N
• XLogP: 4.15
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione?

The IUPAC name of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione (CID 58286411) is (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione.

What is the SMILES notation for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione?

The canonical SMILES for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione is CC(C)[C@H](CC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1.

What is the InChIKey of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione?

The InChIKey is BCAYDVQRSIOOFC-FHWLQOOXSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-15(2)19(12-24(35)23-10-16-6-5-7-20(29)25(16)30-23)27(36)33-13-18-11-17(33)14-34(18)28(37)26-31-21-8-3-4-9-22(21)32-26/h3-10,15,17-19,30H,11-14H2,1-2H3,(H,31,32)/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione?

(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione has a molecular weight of 501.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(7-fluoro-1H-indol-2-yl)-2-propan-2-ylbutane-1,4-dione is sourced from PubChem (CID 58286411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).