4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide

C23H21FN6O3 — CID 176714339

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide (PubChem CID 176714339) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide
• PubChem CID: 176714339
• Molecular Formula: C23H21FN6O3
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.17
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(NC(=O)c3nc(OC)nc(N4CC5CCC(C4)N5)n3)c12
• InChI: InChI=1S/C23H21FN6O3/c1-3-16-17(24)7-4-12-8-15(31)9-18(19(12)16)26-21(32)20-27-22(29-23(28-20)33-2)30-10-13-5-6-14(11-30)25-13/h1,4,7-9,13-14,25,31H,5-6,10-11H2,2H3,(H,26,32)
• InChIKey: FPYBVRGZFZHUKM-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide (CID 176714339) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(NC(=O)c3nc(OC)nc(N4CC5CCC(C4)N5)n3)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide?

The InChIKey is FPYBVRGZFZHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-3-16-17(24)7-4-12-8-15(31)9-18(19(12)16)26-21(32)20-27-22(29-23(28-20)33-2)30-10-13-5-6-14(11-30)25-13/h1,4,7-9,13-14,25,31H,5-6,10-11H2,2H3,(H,26,32).

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide has a molecular weight of 448.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-methoxy-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 176714339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).