8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

C27H24F2N6O4 — CID 44513202

IUPAC8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCNC(=O)C4)cn3)c3nccnc23)c1F
InChIInChI=1S/C27H24F2N6O4/c1-38-18-11-19(39-2)24(29)22(23(18)28)16-4-5-17(26-25(16)31-7-8-32-26)27(37)34-20-6-3-15(12-33-20)13-35-10-9-30-21(36)14-35/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,30,36)(H,33,34,37)
InChIKeyAUMCOUZHUMNNSA-UHFFFAOYSA-N
MW534.52 g/mol
LogP3.17
Rot. Bonds7

About 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 44513202) has the molecular formula C27H24F2N6O4 and a molecular weight of 534.52 g/mol. Its IUPAC name is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
PubChem CID44513202
Molecular FormulaC27H24F2N6O4
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCNC(=O)C4)cn3)c3nccnc23)c1F
InChIInChI=1S/C27H24F2N6O4/c1-38-18-11-19(39-2)24(29)22(23(18)28)16-4-5-17(26-25(16)31-7-8-32-26)27(37)34-20-6-3-15(12-33-20)13-35-10-9-30-21(36)14-35/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,30,36)(H,33,34,37)
InChIKeyAUMCOUZHUMNNSA-UHFFFAOYSA-N
XLogP3.17
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 44513202) is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.
What is the SMILES notation for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The canonical SMILES for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCNC(=O)C4)cn3)c3nccnc23)c1F.
What is the InChIKey of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The InChIKey is AUMCOUZHUMNNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O4/c1-38-18-11-19(39-2)24(29)22(23(18)28)16-4-5-17(26-25(16)31-7-8-32-26)27(37)34-20-6-3-15(12-33-20)13-35-10-9-30-21(36)14-35/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,30,36)(H,33,34,37).
What are the key properties of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 44513202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).