1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea

C31H29FN6O2 — CID 46836981

About 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea

1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea (PubChem CID 46836981) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea
• PubChem CID: 46836981
• Molecular Formula: C31H29FN6O2
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea
• SMILES: CC(C)Cn1c2ccc(NC(=O)Nc3ccc(F)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
• InChI: InChI=1S/C31H29FN6O2/c1-16(2)14-38-25-11-8-19(35-31(40)34-18-6-4-17(32)5-7-18)12-21(25)27-22-13-33-30(39)28(22)26-20(29(27)38)9-10-24-23(26)15-37(3)36-24/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,33,39)(H2,34,35,40)
• InChIKey: MDDWTFOQFJHDHU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 92.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?

The IUPAC name of 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea (CID 46836981) is 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea is CC(C)Cn1c2ccc(NC(=O)Nc3ccc(F)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.

What is the InChIKey of 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?

The InChIKey is MDDWTFOQFJHDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-16(2)14-38-25-11-8-19(35-31(40)34-18-6-4-17(32)5-7-18)12-21(25)27-22-13-33-30(39)28(22)26-20(29(27)38)9-10-24-23(26)15-37(3)36-24/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,33,39)(H2,34,35,40).

What are the key properties of 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?

1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea has a molecular weight of 536.61 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea is sourced from PubChem (CID 46836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).