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

C29H34FN3O3 — CID 88982667

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

(E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 88982667) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
• PubChem CID: 88982667
• Molecular Formula: C29H34FN3O3
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.26
• IUPAC Name: (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccccc1/C=C/C(=O)NC[C@H]1C(C)C[C@@H]1CN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C29H34FN3O3/c1-19-15-22(25(19)17-31-28(34)10-7-20-5-3-4-6-26(20)35-2)18-33-13-11-21(12-14-33)29-24-9-8-23(30)16-27(24)36-32-29/h3-10,16,19,21-22,25H,11-15,17-18H2,1-2H3,(H,31,34)/b10-7+/t19?,22-,25+/m1/s1
• InChIKey: APRVRKOWVOAPEX-KZDLWFFSSA-N
• XLogP: 5.26
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 88982667) is (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)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]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NC[C@H]1C(C)C[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]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

The InChIKey is APRVRKOWVOAPEX-KZDLWFFSSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-19-15-22(25(19)17-31-28(34)10-7-20-5-3-4-6-26(20)35-2)18-33-13-11-21(12-14-33)29-24-9-8-23(30)16-27(24)36-32-29/h3-10,16,19,21-22,25H,11-15,17-18H2,1-2H3,(H,31,34)/b10-7+/t19?,22-,25+/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]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide?

(E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 491.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 88982667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).