2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile

C22H22N4O2 — CID 648049

IUPAC2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1
InChIInChI=1S/C22H22N4O2/c1-15-11-16(2)20-17(12-15)13-18(14-23)21(24-20)25-6-4-7-26(9-8-25)22(27)19-5-3-10-28-19/h3,5,10-13H,4,6-9H2,1-2H3
InChIKeyXCZAIVOWTDVZCX-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.67
Rot. Bonds2

About 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile

2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile (PubChem CID 648049) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile
PubChem CID648049
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1
InChIInChI=1S/C22H22N4O2/c1-15-11-16(2)20-17(12-15)13-18(14-23)21(24-20)25-6-4-7-26(9-8-25)22(27)19-5-3-10-28-19/h3,5,10-13H,4,6-9H2,1-2H3
InChIKeyXCZAIVOWTDVZCX-UHFFFAOYSA-N
XLogP3.67
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-quinolin-2-ylfuran-2-carboxamide
CID 2812453
6-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-3,3-dimethyl-8-(propan-2-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 1051589
3-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 661435
[4-[6,8-Dimethyl-2-(trifluoromethyl)-4-quinazolinyl]-1-piperazinyl]-(2-furanyl)methanone
CID 993362
2-[4-[Furan-2-ylmethyl(methyl)amino]quinazolin-6-yl]benzonitrile
CID 3233047
3-[4-[Furan-2-ylmethyl(methyl)amino]quinazolin-2-yl]benzonitrile
CID 3234907
3-[4-(Furan-2-ylcarbonyl)piperazin-1-yl]-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 8070543
4-[4-(Furan-2-carbonyl)piperazin-1-YL]-2-(4-methylphenyl)quinazoline
CID 8078535
3-[4-(Furan-2-carbonyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 1321203
({4-[4-(2-Furoyl)-1-piperazinyl]-2-quinazolinyl}methyl)[1-(4-methoxyphenyl)ethyl]methylamine
CID 45166911
N-[2-[(6-ethoxy-3-methylquinolin-2-yl)amino]ethyl]furan-2-carboxamide
CID 45489066
8-benzyl-6-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 658968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile (CID 648049) is 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile is Cc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1.
What is the InChIKey of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
The InChIKey is XCZAIVOWTDVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15-11-16(2)20-17(12-15)13-18(14-23)21(24-20)25-6-4-7-26(9-8-25)22(27)19-5-3-10-28-19/h3,5,10-13H,4,6-9H2,1-2H3.
What are the key properties of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-6,8-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 648049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).