N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine

C23H21ClN4O — CID 155043531

About N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine

N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine (PubChem CID 155043531) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine
• PubChem CID: 155043531
• Molecular Formula: C23H21ClN4O
• Molecular Weight: 404.90 g/mol
• Exact Mass: 404.14
• IUPAC Name: N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine
• SMILES: Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(Cl)cc1)CC2
• InChI: InChI=1S/C23H21ClN4O/c1-14-23-19-8-3-15(16-12-25-28(2)13-16)11-20(19)21(9-10-22(23)29-27-14)26-18-6-4-17(24)5-7-18/h3-8,11-13,21,26H,9-10H2,1-2H3
• InChIKey: TVVUKELRDNHNQW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 55.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.90
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine?

The IUPAC name of N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine (CID 155043531) is N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine.

What is the SMILES notation for N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine?

The canonical SMILES for N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine is Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(Cl)cc1)CC2.

What is the InChIKey of N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine?

The InChIKey is TVVUKELRDNHNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-14-23-19-8-3-15(16-12-25-28(2)13-16)11-20(19)21(9-10-22(23)29-27-14)26-18-6-4-17(24)5-7-18/h3-8,11-13,21,26H,9-10H2,1-2H3.

What are the key properties of N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine?

N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine has a molecular weight of 404.90 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine is sourced from PubChem (CID 155043531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).