6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile

C23H22F2N4O — CID 162653691

IUPAC6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C23H22F2N4O/c1-15(2)30-21-12-17(24)11-18-22(21)27-14-16(13-26)23(18)29-9-7-28(8-10-29)20-6-4-3-5-19(20)25/h3-6,11-12,14-15H,7-10H2,1-2H3
InChIKeyURGDPHSQVLSJCM-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.50
Rot. Bonds4

About 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile

6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile (PubChem CID 162653691) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile
PubChem CID162653691
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIInChI=1S/C23H22F2N4O/c1-15(2)30-21-12-17(24)11-18-22(21)27-14-16(13-26)23(18)29-9-7-28(8-10-29)20-6-4-3-5-19(20)25/h3-6,11-12,14-15H,7-10H2,1-2H3
InChIKeyURGDPHSQVLSJCM-UHFFFAOYSA-N
XLogP4.50
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile (CID 162653691) is 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile is CC(C)Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile?
The InChIKey is URGDPHSQVLSJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c1-15(2)30-21-12-17(24)11-18-22(21)27-14-16(13-26)23(18)29-9-7-28(8-10-29)20-6-4-3-5-19(20)25/h3-6,11-12,14-15H,7-10H2,1-2H3.
What are the key properties of 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile?
6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-8-propan-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 162653691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).