(E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide

C28H31FN4O3 — CID 88982599

About (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide

(E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide (PubChem CID 88982599) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide
• PubChem CID: 88982599
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide
• SMILES: O=Nc1ccccc1/C=C/C(=O)NC[C@H]1CCC[C@@H]1CN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C28H31FN4O3/c29-23-9-10-24-26(16-23)36-32-28(24)20-12-14-33(15-13-20)18-22-6-3-5-21(22)17-30-27(34)11-8-19-4-1-2-7-25(19)31-35/h1-2,4,7-11,16,20-22H,3,5-6,12-15,17-18H2,(H,30,34)/b11-8+/t21-,22-/m1/s1
• InChIKey: VOJBVYGRLINLCR-BKFLSKFWSA-N
• XLogP: 5.79
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide (CID 88982599) is (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide is O=Nc1ccccc1/C=C/C(=O)NC[C@H]1CCC[C@@H]1CN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide?

The InChIKey is VOJBVYGRLINLCR-BKFLSKFWSA-N. The full InChI is InChI=1S/C28H31FN4O3/c29-23-9-10-24-26(16-23)36-32-28(24)20-12-14-33(15-13-20)18-22-6-3-5-21(22)17-30-27(34)11-8-19-4-1-2-7-25(19)31-35/h1-2,4,7-11,16,20-22H,3,5-6,12-15,17-18H2,(H,30,34)/b11-8+/t21-,22-/m1/s1.

What are the key properties of (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide?

(E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide has a molecular weight of 490.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopentyl]methyl]-3-(2-nitrosophenyl)prop-2-enamide is sourced from PubChem (CID 88982599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).