6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile

C23H21FN4O2 — CID 133316583

IUPAC6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCOc1cccc(C(=O)N2CCN(c3c(C#N)cnc4c(C)cc(F)cc34)CC2)c1
InChIInChI=1S/C23H21FN4O2/c1-15-10-18(24)12-20-21(15)26-14-17(13-25)22(20)27-6-8-28(9-7-27)23(29)16-4-3-5-19(11-16)30-2/h3-5,10-12,14H,6-9H2,1-2H3
InChIKeyGICNQQPHTSOWDT-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.53
Rot. Bonds3

About 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile

6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile (PubChem CID 133316583) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
PubChem CID133316583
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCOc1cccc(C(=O)N2CCN(c3c(C#N)cnc4c(C)cc(F)cc34)CC2)c1
InChIInChI=1S/C23H21FN4O2/c1-15-10-18(24)12-20-21(15)26-14-17(13-25)22(20)27-6-8-28(9-7-27)23(29)16-4-3-5-19(11-16)30-2/h3-5,10-12,14H,6-9H2,1-2H3
InChIKeyGICNQQPHTSOWDT-UHFFFAOYSA-N
XLogP3.53
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133310198
6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 133306222
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
N-butan-2-yl-2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]acetamide
CID 133306197
6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 133310553
2-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]acetamide
CID 133318098
6-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316889
5-[4-(3-methoxybenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290837
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133306262
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 127358888
4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile
CID 133453787

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile (CID 133316583) is 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile is COc1cccc(C(=O)N2CCN(c3c(C#N)cnc4c(C)cc(F)cc34)CC2)c1.
What is the InChIKey of 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile?
The InChIKey is GICNQQPHTSOWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-15-10-18(24)12-20-21(15)26-14-17(13-25)22(20)27-6-8-28(9-7-27)23(29)16-4-3-5-19(11-16)30-2/h3-5,10-12,14H,6-9H2,1-2H3.
What are the key properties of 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile?
6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 133316583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).