4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide

C31H30FN5O3 — CID 172894779

About 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide

4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide (PubChem CID 172894779) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide
• PubChem CID: 172894779
• Molecular Formula: C31H30FN5O3
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.23
• IUPAC Name: 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide
• SMILES: C[C@H](NC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C2(CC2)C1)c1ccccc1
• InChI: InChI=1S/C31H30FN5O3/c1-20(22-7-3-2-4-8-22)33-30(40)36-15-16-37(31(19-36)13-14-31)29(39)25-17-21(11-12-26(25)32)18-27-23-9-5-6-10-24(23)28(38)35-34-27/h2-12,17,20H,13-16,18-19H2,1H3,(H,33,40)(H,35,38)/t20-/m0/s1
• InChIKey: KRNLIOGKCKLHJM-FQEVSTJZSA-N
• XLogP: 4.41
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide?

The IUPAC name of 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide (CID 172894779) is 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide.

What is the SMILES notation for 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide?

The canonical SMILES for 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide is C[C@H](NC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C2(CC2)C1)c1ccccc1.

What is the InChIKey of 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide?

The InChIKey is KRNLIOGKCKLHJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-20(22-7-3-2-4-8-22)33-30(40)36-15-16-37(31(19-36)13-14-31)29(39)25-17-21(11-12-26(25)32)18-27-23-9-5-6-10-24(23)28(38)35-34-27/h2-12,17,20H,13-16,18-19H2,1H3,(H,33,40)(H,35,38)/t20-/m0/s1.

What are the key properties of 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide?

4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[(1S)-1-phenylethyl]-4,7-diazaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 172894779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).