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

C33H35FN2O3 — CID 126652917

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

methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 126652917) has the molecular formula C33H35FN2O3 and a molecular weight of 527.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• PubChem CID: 126652917
• Molecular Formula: C33H35FN2O3
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.27
• IUPAC Name: methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
• SMILES: [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1C[C@H]2CC[C@@H]1C2)c1cc(F)cc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C33H35FN2O3/c1-35(2)29-13-11-26(12-14-29)25-8-4-22(5-9-25)21-36(33(38)31-19-23-6-10-27(31)16-23)30-18-24(17-28(34)20-30)7-15-32(37)39-3/h4-5,7-9,11-15,17-18,20,23,27,31H,6,10,16,19,21H2,1-3H3/b15-7+/t23-,27+,31?/m0/s1/i21D/t21?,23-,27+,31?
• InChIKey: OQLFJJIBJUSVIK-YNEPWPPESA-N
• XLogP: 6.71
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.71
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-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (CID 126652917) is methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

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

The canonical SMILES for methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1C[C@H]2CC[C@@H]1C2)c1cc(F)cc(/C=C/C(=O)OC)c1.

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

The InChIKey is OQLFJJIBJUSVIK-YNEPWPPESA-N. The full InChI is InChI=1S/C33H35FN2O3/c1-35(2)29-13-11-26(12-14-29)25-8-4-22(5-9-25)21-36(33(38)31-19-23-6-10-27(31)16-23)30-18-24(17-28(34)20-30)7-15-32(37)39-3/h4-5,7-9,11-15,17-18,20,23,27,31H,6,10,16,19,21H2,1-3H3/b15-7+/t23-,27+,31?/m0/s1/i21D/t21?,23-,27+,31?.

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

methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 527.66 g/mol, XLogP of 6.71, 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-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 126652917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).