6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one

C24H25FN4O3 — CID 11743738

IUPAC6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(O)c4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H25FN4O3/c1-15-2-4-18-19(26-15)11-17(25)12-21(18)29-8-6-28(7-9-29)13-22(30)16-3-5-23-20(10-16)27-24(31)14-32-23/h2-5,10-12,22,30H,6-9,13-14H2,1H3,(H,27,31)
InChIKeyPSOPXPLBRQHADS-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.87
Rot. Bonds4

About 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one

6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 11743738) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
PubChem CID11743738
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(O)c4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H25FN4O3/c1-15-2-4-18-19(26-15)11-17(25)12-21(18)29-8-6-28(7-9-29)13-22(30)16-3-5-23-20(10-16)27-24(31)14-32-23/h2-5,10-12,22,30H,6-9,13-14H2,1H3,(H,27,31)
InChIKeyPSOPXPLBRQHADS-UHFFFAOYSA-N
XLogP2.87
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one (CID 11743738) is 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CC(O)c4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1.
What is the InChIKey of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PSOPXPLBRQHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-15-2-4-18-19(26-15)11-17(25)12-21(18)29-8-6-28(7-9-29)13-22(30)16-3-5-23-20(10-16)27-24(31)14-32-23/h2-5,10-12,22,30H,6-9,13-14H2,1H3,(H,27,31).
What are the key properties of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 436.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11743738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).