(4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C30H35FN4O3 — CID 133065996

About (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133065996) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 133065996
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CC2)C(=O)N1
• InChI: InChI=1S/C30H35FN4O3/c1-21-20-38-27-9-4-3-7-23(27)8-5-6-14-30(29(37)32-21)15-17-35(18-16-30)28(36)25-19-26(34(2)33-25)22-10-12-24(31)13-11-22/h3-4,7,9-13,19,21H,5-6,8,14-18,20H2,1-2H3,(H,32,37)/t21-/m1/s1
• InChIKey: MVPCFTJMMJEYFY-OAQYLSRUSA-N
• XLogP: 4.76
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133065996) is (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CC2)C(=O)N1.

What is the InChIKey of (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is MVPCFTJMMJEYFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-21-20-38-27-9-4-3-7-23(27)8-5-6-14-30(29(37)32-21)15-17-35(18-16-30)28(36)25-19-26(34(2)33-25)22-10-12-24(31)13-11-22/h3-4,7,9-13,19,21H,5-6,8,14-18,20H2,1-2H3,(H,32,37)/t21-/m1/s1.

What are the key properties of (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

(4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 518.63 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).