2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine

C22H22FN5O — CID 146585436

IUPAC2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine
SMILESCc1cc2oc(-c3cc(F)c4cc(C5CCN(C)CC5)nnc4c3)nc2c(C)n1
InChIInChI=1S/C22H22FN5O/c1-12-8-20-21(13(2)24-12)25-22(29-20)15-9-17(23)16-11-18(26-27-19(16)10-15)14-4-6-28(3)7-5-14/h8-11,14H,4-7H2,1-3H3
InChIKeyIZMLORSEJNMROK-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.40
Rot. Bonds2

About 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine

2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 146585436) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine
PubChem CID146585436
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine
SMILESCc1cc2oc(-c3cc(F)c4cc(C5CCN(C)CC5)nnc4c3)nc2c(C)n1
InChIInChI=1S/C22H22FN5O/c1-12-8-20-21(13(2)24-12)25-22(29-20)15-9-17(23)16-11-18(26-27-19(16)10-15)14-4-6-28(3)7-5-14/h8-11,14H,4-7H2,1-3H3
InChIKeyIZMLORSEJNMROK-UHFFFAOYSA-N
XLogP4.40
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine (CID 146585436) is 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine is Cc1cc2oc(-c3cc(F)c4cc(C5CCN(C)CC5)nnc4c3)nc2c(C)n1.
What is the InChIKey of 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is IZMLORSEJNMROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-12-8-20-21(13(2)24-12)25-22(29-20)15-9-17(23)16-11-18(26-27-19(16)10-15)14-4-6-28(3)7-5-14/h8-11,14H,4-7H2,1-3H3.
What are the key properties of 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine?
2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 391.45 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-4,6-dimethyl-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 146585436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).