methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

C33H34F2N2O3 — CID 126652933

About methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 126652933) has the molecular formula C33H34F2N2O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• PubChem CID: 126652933
• Molecular Formula: C33H34F2N2O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.26
• IUPAC Name: methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• SMILES: [2H][C@H](c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C33H34F2N2O3/c1-36(2)28-11-9-23(10-12-28)24-7-8-26(31(35)18-24)20-37(33(39)30-17-21-4-6-25(30)14-21)29-16-22(15-27(34)19-29)5-13-32(38)40-3/h5,7-13,15-16,18-19,21,25,30H,4,6,14,17,20H2,1-3H3/b13-5+/t21-,25+,30-/m1/s1/i20D/t20-,21-,25+,30-
• InChIKey: AYPFTLSDFVNKEW-LEQMYZQQSA-N
• XLogP: 6.85
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (CID 126652933) is methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is [2H][C@H](c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(=O)OC)c1.

What is the InChIKey of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

The InChIKey is AYPFTLSDFVNKEW-LEQMYZQQSA-N. The full InChI is InChI=1S/C33H34F2N2O3/c1-36(2)28-11-9-23(10-12-28)24-7-8-26(31(35)18-24)20-37(33(39)30-17-21-4-6-25(30)14-21)29-16-22(15-27(34)19-29)5-13-32(38)40-3/h5,7-13,15-16,18-19,21,25,30H,4,6,14,17,20H2,1-3H3/b13-5+/t21-,25+,30-/m1/s1/i20D/t20-,21-,25+,30-.

What are the key properties of methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 545.65 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 126652933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).