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

C26H28FN7O3 — CID 59516552

IUPAC3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCn1c2ccccc2n2c3nc(N4CCNC(=O)C4)c(F)cc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C26H28FN7O3/c1-31-18-6-2-3-7-19(18)34-23-16(14-17(27)24(30-23)33-13-9-28-20(35)15-33)22(36)21(26(31)34)25(37)29-8-12-32-10-4-5-11-32/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H,28,35)(H,29,37)
InChIKeyOTMJAVIKMLCLGC-UHFFFAOYSA-N
MW505.55 g/mol
LogP1.24
Rot. Bonds5

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

3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 59516552) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID59516552
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCn1c2ccccc2n2c3nc(N4CCNC(=O)C4)c(F)cc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C26H28FN7O3/c1-31-18-6-2-3-7-19(18)34-23-16(14-17(27)24(30-23)33-13-9-28-20(35)15-33)22(36)21(26(31)34)25(37)29-8-12-32-10-4-5-11-32/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H,28,35)(H,29,37)
InChIKeyOTMJAVIKMLCLGC-UHFFFAOYSA-N
XLogP1.24
TPSA103.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 51.24
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-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-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-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 59516552) is 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is Cn1c2ccccc2n2c3nc(N4CCNC(=O)C4)c(F)cc3c(=O)c(C(=O)NCCN3CCCC3)c12.
What is the InChIKey of 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is OTMJAVIKMLCLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-31-18-6-2-3-7-19(18)34-23-16(14-17(27)24(30-23)33-13-9-28-20(35)15-33)22(36)21(26(31)34)25(37)29-8-12-32-10-4-5-11-32/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H,28,35)(H,29,37).
What are the key properties of 3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 1.24, 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-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 59516552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).