4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile

C23H26FN5O — CID 133322234

IUPAC4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile
SMILESCc1nc(CN2CCC(CNc3c(C#N)cnc4c(C)cc(F)cc34)CC2)oc1C
InChIInChI=1S/C23H26FN5O/c1-14-8-19(24)9-20-22(14)27-12-18(10-25)23(20)26-11-17-4-6-29(7-5-17)13-21-28-15(2)16(3)30-21/h8-9,12,17H,4-7,11,13H2,1-3H3,(H,26,27)
InChIKeySTQWDVRBWNAGOB-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.48
Rot. Bonds5

About 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile

4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile (PubChem CID 133322234) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile
PubChem CID133322234
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile
SMILESCc1nc(CN2CCC(CNc3c(C#N)cnc4c(C)cc(F)cc34)CC2)oc1C
InChIInChI=1S/C23H26FN5O/c1-14-8-19(24)9-20-22(14)27-12-18(10-25)23(20)26-11-17-4-6-29(7-5-17)13-21-28-15(2)16(3)30-21/h8-9,12,17H,4-7,11,13H2,1-3H3,(H,26,27)
InChIKeySTQWDVRBWNAGOB-UHFFFAOYSA-N
XLogP4.48
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile?
The IUPAC name of 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile (CID 133322234) is 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile is Cc1nc(CN2CCC(CNc3c(C#N)cnc4c(C)cc(F)cc34)CC2)oc1C.
What is the InChIKey of 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile?
The InChIKey is STQWDVRBWNAGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-14-8-19(24)9-20-22(14)27-12-18(10-25)23(20)26-11-17-4-6-29(7-5-17)13-21-28-15(2)16(3)30-21/h8-9,12,17H,4-7,11,13H2,1-3H3,(H,26,27).
What are the key properties of 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile?
4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile has a molecular weight of 407.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-6-fluoro-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 133322234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).