1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol

C34H42FN3O4 — CID 144960055

About 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol

1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144960055) has the molecular formula C34H42FN3O4 and a molecular weight of 575.73 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144960055
• Molecular Formula: C34H42FN3O4
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.32
• IUPAC Name: 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CNCc1ccc(F)cc1.Cc1ccc(-c2c(CC(=O)O)c(C)c3c4c2cc(C=O)n4CCN3C)cc1
• InChI: InChI=1S/C22H22N2O3.C8H10FN.C4H10O/c1-13-4-6-15(7-5-13)20-17(11-19(26)27)14(2)21-22-18(20)10-16(12-25)24(22)9-8-23(21)3;1-10-6-7-2-4-8(9)5-3-7;1-4(2,3)5/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,27);2-5,10H,6H2,1H3;5H,1-3H3
• InChIKey: HIGMABDBMZLGGM-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 94.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol (CID 144960055) is 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CNCc1ccc(F)cc1.Cc1ccc(-c2c(CC(=O)O)c(C)c3c4c2cc(C=O)n4CCN3C)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is HIGMABDBMZLGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3.C8H10FN.C4H10O/c1-13-4-6-15(7-5-13)20-17(11-19(26)27)14(2)21-22-18(20)10-16(12-25)24(22)9-8-23(21)3;1-10-6-7-2-4-8(9)5-3-7;1-4(2,3)5/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,27);2-5,10H,6H2,1H3;5H,1-3H3.

What are the key properties of 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol?

1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 575.73 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144960055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).