6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole

C19H18FN5O — CID 155980751

IUPAC6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole
SMILESCn1ccc2c(N3CCC(c4noc5cc(F)ccc45)CC3)ncnc21
InChIInChI=1S/C19H18FN5O/c1-24-7-6-15-18(24)21-11-22-19(15)25-8-4-12(5-9-25)17-14-3-2-13(20)10-16(14)26-23-17/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyMOEDTPVSLRPBMD-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.63
Rot. Bonds2

About 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 155980751) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID155980751
Molecular FormulaC19H18FN5O
Molecular Weight351.38 g/mol
Exact Mass351.15
IUPAC Name6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole
SMILESCn1ccc2c(N3CCC(c4noc5cc(F)ccc45)CC3)ncnc21
InChIInChI=1S/C19H18FN5O/c1-24-7-6-15-18(24)21-11-22-19(15)25-8-4-12(5-9-25)17-14-3-2-13(20)10-16(14)26-23-17/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyMOEDTPVSLRPBMD-UHFFFAOYSA-N
XLogP3.63
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole (CID 155980751) is 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole is Cn1ccc2c(N3CCC(c4noc5cc(F)ccc45)CC3)ncnc21.
What is the InChIKey of 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is MOEDTPVSLRPBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-24-7-6-15-18(24)21-11-22-19(15)25-8-4-12(5-9-25)17-14-3-2-13(20)10-16(14)26-23-17/h2-3,6-7,10-12H,4-5,8-9H2,1H3.
What are the key properties of 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 351.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 155980751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).