2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one

C22H21ClFN5O — CID 135853234

IUPAC2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCN(CCc3[nH]nc4ccc(Cl)cc34)CC2)nc2cccc(F)c12
InChIInChI=1S/C22H21ClFN5O/c23-14-4-5-17-15(12-14)18(28-27-17)8-11-29-9-6-13(7-10-29)21-25-19-3-1-2-16(24)20(19)22(30)26-21/h1-5,12-13H,6-11H2,(H,27,28)(H,25,26,30)
InChIKeyDRVURYJVIFHVAM-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.01
Rot. Bonds4

About 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one

2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one (PubChem CID 135853234) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one
PubChem CID135853234
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCN(CCc3[nH]nc4ccc(Cl)cc34)CC2)nc2cccc(F)c12
InChIInChI=1S/C22H21ClFN5O/c23-14-4-5-17-15(12-14)18(28-27-17)8-11-29-9-6-13(7-10-29)21-25-19-3-1-2-16(24)20(19)22(30)26-21/h1-5,12-13H,6-11H2,(H,27,28)(H,25,26,30)
InChIKeyDRVURYJVIFHVAM-UHFFFAOYSA-N
XLogP4.01
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one (CID 135853234) is 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one is O=c1[nH]c(C2CCN(CCc3[nH]nc4ccc(Cl)cc34)CC2)nc2cccc(F)c12.
What is the InChIKey of 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one?
The InChIKey is DRVURYJVIFHVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-14-4-5-17-15(12-14)18(28-27-17)8-11-29-9-6-13(7-10-29)21-25-19-3-1-2-16(24)20(19)22(30)26-21/h1-5,12-13H,6-11H2,(H,27,28)(H,25,26,30).
What are the key properties of 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one?
2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one has a molecular weight of 425.90 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 135853234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).