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

C24H25FN4O2 — CID 10454806

IUPAC5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C24H25FN4O2/c1-16-5-7-18-19(26-16)3-2-4-20(18)29-13-11-28(12-14-29)10-9-17-6-8-21-24(23(17)25)27-22(30)15-31-21/h2-8H,9-15H2,1H3,(H,27,30)
InChIKeyMEAAOFZWWUBRSW-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.38
Rot. Bonds4

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

5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10454806) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10454806
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C24H25FN4O2/c1-16-5-7-18-19(26-16)3-2-4-20(18)29-13-11-28(12-14-29)10-9-17-6-8-21-24(23(17)25)27-22(30)15-31-21/h2-8H,9-15H2,1H3,(H,27,30)
InChIKeyMEAAOFZWWUBRSW-UHFFFAOYSA-N
XLogP3.38
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10454806) is 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CCc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MEAAOFZWWUBRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16-5-7-18-19(26-16)3-2-4-20(18)29-13-11-28(12-14-29)10-9-17-6-8-21-24(23(17)25)27-22(30)15-31-21/h2-8H,9-15H2,1H3,(H,27,30).
What are the key properties of 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 420.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10454806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).