6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one

C31H37F2N5O2 — CID 165141685

About 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one

6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one (PubChem CID 165141685) has the molecular formula C31H37F2N5O2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
• PubChem CID: 165141685
• Molecular Formula: C31H37F2N5O2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.29
• IUPAC Name: 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
• SMILES: CN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc4ccc(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C31H37F2N5O2/c1-34-25-10-14-38(28(17-25)21-5-4-6-23(32)15-21)30(40)36-13-9-22(31(19-36)11-2-3-12-31)18-37-20-35-27-8-7-24(33)16-26(27)29(37)39/h4-8,15-16,20,22,25,28,34H,2-3,9-14,17-19H2,1H3/t22-,25+,28-/m0/s1
• InChIKey: MFBRKLJLXMDHPZ-DLNIMUOOSA-N
• XLogP: 5.10
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?

The IUPAC name of 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one (CID 165141685) is 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one.

What is the SMILES notation for 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?

The canonical SMILES for 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one is CN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc4ccc(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2cccc(F)c2)C1.

What is the InChIKey of 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?

The InChIKey is MFBRKLJLXMDHPZ-DLNIMUOOSA-N. The full InChI is InChI=1S/C31H37F2N5O2/c1-34-25-10-14-38(28(17-25)21-5-4-6-23(32)15-21)30(40)36-13-9-22(31(19-36)11-2-3-12-31)18-37-20-35-27-8-7-24(33)16-26(27)29(37)39/h4-8,15-16,20,22,25,28,34H,2-3,9-14,17-19H2,1H3/t22-,25+,28-/m0/s1.

What are the key properties of 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?

6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one has a molecular weight of 549.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 165141685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).