6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile

C23H20F2N4O — CID 133306222

IUPAC6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(N3CCCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cnc12
InChIInChI=1S/C23H20F2N4O/c1-15-11-19(25)12-20-21(15)27-14-17(13-26)22(20)28-7-2-8-29(10-9-28)23(30)16-3-5-18(24)6-4-16/h3-6,11-12,14H,2,7-10H2,1H3
InChIKeyBZWGSAYSVUZFGF-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.05
Rot. Bonds2

About 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile

6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile (PubChem CID 133306222) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
PubChem CID133306222
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(N3CCCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cnc12
InChIInChI=1S/C23H20F2N4O/c1-15-11-19(25)12-20-21(15)27-14-17(13-26)22(20)28-7-2-8-29(10-9-28)23(30)16-3-5-18(24)6-4-16/h3-6,11-12,14H,2,7-10H2,1H3
InChIKeyBZWGSAYSVUZFGF-UHFFFAOYSA-N
XLogP4.05
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile with MolForge

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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-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316583
6-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133318000
6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133342867
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
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
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 127358888
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]-4-fluorobenzenesulfonamide
CID 133310621
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-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile (CID 133306222) is 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile is Cc1cc(F)cc2c(N3CCCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
The InChIKey is BZWGSAYSVUZFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O/c1-15-11-19(25)12-20-21(15)27-14-17(13-26)22(20)28-7-2-8-29(10-9-28)23(30)16-3-5-18(24)6-4-16/h3-6,11-12,14H,2,7-10H2,1H3.
What are the key properties of 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile?
6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile has a molecular weight of 406.44 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 133306222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).