3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C27H30FN7O3 — CID 59516502

About 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 59516502) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
• PubChem CID: 59516502
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
• SMILES: Cn1c2ccccc2n2c3nc(N4CCNC(=O)C4)c(F)cc3c(=O)c(C(=O)NCCN3CCCCC3)c12
• InChI: InChI=1S/C27H30FN7O3/c1-32-19-7-3-4-8-20(19)35-24-17(15-18(28)25(31-24)34-14-10-29-21(36)16-34)23(37)22(27(32)35)26(38)30-9-13-33-11-5-2-6-12-33/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,29,36)(H,30,38)
• InChIKey: LLWFKOZINPTTPY-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 103.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

The IUPAC name of 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 59516502) is 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

What is the SMILES notation for 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

The canonical SMILES for 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is Cn1c2ccccc2n2c3nc(N4CCNC(=O)C4)c(F)cc3c(=O)c(C(=O)NCCN3CCCCC3)c12.

What is the InChIKey of 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

The InChIKey is LLWFKOZINPTTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-32-19-7-3-4-8-20(19)35-24-17(15-18(28)25(31-24)34-14-10-29-21(36)16-34)23(37)22(27(32)35)26(38)30-9-13-33-11-5-2-6-12-33/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,29,36)(H,30,38).

What are the key properties of 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?

3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 59516502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).