N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C33H38FN5O2 — CID 70690518

About N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 70690518) has the molecular formula C33H38FN5O2 and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 70690518
• Molecular Formula: C33H38FN5O2
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.30
• IUPAC Name: N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CN1CN(c2ccccc2)C2(CCN(C(=O)NC3C[C@H]4CC[C@H](C3)N4Cc3ccc4cc(F)ccc4c3)CC2)C1=O
• InChI: InChI=1S/C33H38FN5O2/c1-36-22-39(28-5-3-2-4-6-28)33(31(36)40)13-15-37(16-14-33)32(41)35-27-19-29-11-12-30(20-27)38(29)21-23-7-8-25-18-26(34)10-9-24(25)17-23/h2-10,17-18,27,29-30H,11-16,19-22H2,1H3,(H,35,41)/t29-,30-/m1/s1
• InChIKey: MBBCONCPLJSTET-LOYHVIPDSA-N
• XLogP: 4.95
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 70690518) is N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CN1CN(c2ccccc2)C2(CCN(C(=O)NC3C[C@H]4CC[C@H](C3)N4Cc3ccc4cc(F)ccc4c3)CC2)C1=O.

What is the InChIKey of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is MBBCONCPLJSTET-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H38FN5O2/c1-36-22-39(28-5-3-2-4-6-28)33(31(36)40)13-15-37(16-14-33)32(41)35-27-19-29-11-12-30(20-27)38(29)21-23-7-8-25-18-26(34)10-9-24(25)17-23/h2-10,17-18,27,29-30H,11-16,19-22H2,1H3,(H,35,41)/t29-,30-/m1/s1.

What are the key properties of N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 70690518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).