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

C27H30FN7O3 — CID 59516591

IUPAC3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCCC1CCNC(=O)c1c(=O)c2cc(F)c(N3CCNC(=O)C3)nc2n2c3ccccc3n(C)c12
InChIInChI=1S/C27H30FN7O3/c1-32-12-5-6-16(32)9-10-30-26(38)22-23(37)17-14-18(28)25(34-13-11-29-21(36)15-34)31-24(17)35-20-8-4-3-7-19(20)33(2)27(22)35/h3-4,7-8,14,16H,5-6,9-13,15H2,1-2H3,(H,29,36)(H,30,38)
InChIKeyGNCNCYKDUFEXAO-UHFFFAOYSA-N
MW519.58 g/mol
LogP1.63
Rot. Bonds5

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

3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 59516591) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID59516591
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCN1CCCC1CCNC(=O)c1c(=O)c2cc(F)c(N3CCNC(=O)C3)nc2n2c3ccccc3n(C)c12
InChIInChI=1S/C27H30FN7O3/c1-32-12-5-6-16(32)9-10-30-26(38)22-23(37)17-14-18(28)25(34-13-11-29-21(36)15-34)31-24(17)35-20-8-4-3-7-19(20)33(2)27(22)35/h3-4,7-8,14,16H,5-6,9-13,15H2,1-2H3,(H,29,36)(H,30,38)
InChIKeyGNCNCYKDUFEXAO-UHFFFAOYSA-N
XLogP1.63
TPSA103.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 59516591) is 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is CN1CCCC1CCNC(=O)c1c(=O)c2cc(F)c(N3CCNC(=O)C3)nc2n2c3ccccc3n(C)c12.
What is the InChIKey of 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is GNCNCYKDUFEXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-32-12-5-6-16(32)9-10-30-26(38)22-23(37)17-14-18(28)25(34-13-11-29-21(36)15-34)31-24(17)35-20-8-4-3-7-19(20)33(2)27(22)35/h3-4,7-8,14,16H,5-6,9-13,15H2,1-2H3,(H,29,36)(H,30,38).
What are the key properties of 3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
3-fluoro-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)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-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-2-(3-oxopiperazin-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 59516591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).