14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol

C28H31FN2O — CID 174062411

About 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol

14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol (PubChem CID 174062411) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol.

Molecular Properties

• Compound Name: 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol
• PubChem CID: 174062411
• Molecular Formula: C28H31FN2O
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.24
• IUPAC Name: 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol
• SMILES: CC1=CC23CC(O)C4C(C=C(F)C5=C/C(=N\c6ccccc6)C(=CN)CC54C)C2CCC13
• InChI: InChI=1S/C28H31FN2O/c1-16-12-28-14-25(32)26-19(21(28)9-8-20(16)28)10-23(29)22-11-24(17(15-30)13-27(22,26)2)31-18-6-4-3-5-7-18/h3-7,10-12,15,19-21,25-26,32H,8-9,13-14,30H2,1-2H3/b17-15?,31-24+
• InChIKey: GREJRDBSIAMKFE-CTHXROAGSA-N
• XLogP: 5.77
• TPSA: 58.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol?

The IUPAC name of 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol (CID 174062411) is 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol.

What is the SMILES notation for 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol?

The canonical SMILES for 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol is CC1=CC23CC(O)C4C(C=C(F)C5=C/C(=N\c6ccccc6)C(=CN)CC54C)C2CCC13.

What is the InChIKey of 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol?

The InChIKey is GREJRDBSIAMKFE-CTHXROAGSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-16-12-28-14-25(32)26-19(21(28)9-8-20(16)28)10-23(29)22-11-24(17(15-30)13-27(22,26)2)31-18-6-4-3-5-7-18/h3-7,10-12,15,19-21,25-26,32H,8-9,13-14,30H2,1-2H3/b17-15?,31-24+.

What are the key properties of 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol?

14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol has a molecular weight of 430.57 g/mol, XLogP of 5.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(aminomethylidene)-18-fluoro-6,12-dimethyl-15-phenyliminopentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,16,18-trien-10-ol is sourced from PubChem (CID 174062411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).