8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

C24H25FN4O3 — CID 10320823

IUPAC8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(O)c4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C24H25FN4O3/c1-15-5-6-17-19(26-15)3-2-4-21(17)29-9-7-28(8-10-29)13-22(30)16-11-18(25)24-20(12-16)27-23(31)14-32-24/h2-6,11-12,22,30H,7-10,13-14H2,1H3,(H,27,31)
InChIKeyRQJHQLSNAAOPIC-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.87
Rot. Bonds4

About 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10320823) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10320823
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CC(O)c4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C24H25FN4O3/c1-15-5-6-17-19(26-15)3-2-4-21(17)29-9-7-28(8-10-29)13-22(30)16-11-18(25)24-20(12-16)27-23(31)14-32-24/h2-6,11-12,22,30H,7-10,13-14H2,1H3,(H,27,31)
InChIKeyRQJHQLSNAAOPIC-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 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10320823) is 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CC(O)c4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RQJHQLSNAAOPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-15-5-6-17-19(26-15)3-2-4-21(17)29-9-7-28(8-10-29)13-22(30)16-11-18(25)24-20(12-16)27-23(31)14-32-24/h2-6,11-12,22,30H,7-10,13-14H2,1H3,(H,27,31).
What are the key properties of 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-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 8-fluoro-6-[1-hydroxy-2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10320823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).