N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide

C29H28ClFN6O2 — CID 123915701

About N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide

N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide (PubChem CID 123915701) has the molecular formula C29H28ClFN6O2 and a molecular weight of 547.03 g/mol. Its IUPAC name is N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide
• PubChem CID: 123915701
• Molecular Formula: C29H28ClFN6O2
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide
• SMILES: Cc1c(C(=O)NC2CCCC(C)C(=O)Nc3cc(N)ccc3-c3cc2ccn3)ncn1-c1cccc(Cl)c1F
• InChI: InChI=1S/C29H28ClFN6O2/c1-16-5-3-7-22(18-11-12-33-23(13-18)20-10-9-19(32)14-24(20)36-28(16)38)35-29(39)27-17(2)37(15-34-27)25-8-4-6-21(30)26(25)31/h4,6,8-16,22H,3,5,7,32H2,1-2H3,(H,35,39)(H,36,38)
• InChIKey: LGEWMRILAWJCHL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide?

The IUPAC name of N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide (CID 123915701) is N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide.

What is the SMILES notation for N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide?

The canonical SMILES for N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide is Cc1c(C(=O)NC2CCCC(C)C(=O)Nc3cc(N)ccc3-c3cc2ccn3)ncn1-c1cccc(Cl)c1F.

What is the InChIKey of N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide?

The InChIKey is LGEWMRILAWJCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O2/c1-16-5-3-7-22(18-11-12-33-23(13-18)20-10-9-19(32)14-24(20)36-28(16)38)35-29(39)27-17(2)37(15-34-27)25-8-4-6-21(30)26(25)31/h4,6,8-16,22H,3,5,7,32H2,1-2H3,(H,35,39)(H,36,38).

What are the key properties of N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide?

N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide has a molecular weight of 547.03 g/mol, XLogP of 5.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-14-yl)-1-(3-chloro-2-fluorophenyl)-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 123915701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).