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

C24H25ClN4O2 — CID 10071738

IUPAC6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIInChI=1S/C24H25ClN4O2/c1-16-2-4-19-20(26-16)13-18(25)14-22(19)29-10-8-28(9-11-29)7-6-17-3-5-23-21(12-17)27-24(30)15-31-23/h2-5,12-14H,6-11,15H2,1H3,(H,27,30)
InChIKeyVOSXYXQMEFDJMI-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.89
Rot. Bonds4

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

6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10071738) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID10071738
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIInChI=1S/C24H25ClN4O2/c1-16-2-4-19-20(26-16)13-18(25)14-22(19)29-10-8-28(9-11-29)7-6-17-3-5-23-21(12-17)27-24(30)15-31-23/h2-5,12-14H,6-11,15H2,1H3,(H,27,30)
InChIKeyVOSXYXQMEFDJMI-UHFFFAOYSA-N
XLogP3.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 10071738) is 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1.
What is the InChIKey of 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VOSXYXQMEFDJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-16-2-4-19-20(26-16)13-18(25)14-22(19)29-10-8-28(9-11-29)7-6-17-3-5-23-21(12-17)27-24(30)15-31-23/h2-5,12-14H,6-11,15H2,1H3,(H,27,30).
What are the key properties of 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 436.94 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(7-chloro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10071738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).