6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride

C25H28ClFN4O2 — CID 68947676

IUPAC6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cc(F)cc2n1.Cl
InChIInChI=1S/C25H27FN4O2.ClH/c1-17-3-5-20-21(27-17)14-19(26)15-22(20)30-11-9-29(10-12-30)8-7-18-4-6-24-23(13-18)28(2)25(31)16-32-24;/h3-6,13-15H,7-12,16H2,1-2H3;1H
InChIKeyHCVZIJKQLPGYCL-UHFFFAOYSA-N
MW470.98 g/mol
LogP3.82
Rot. Bonds4

About 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride

6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 68947676) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride
PubChem CID68947676
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cc(F)cc2n1.Cl
InChIInChI=1S/C25H27FN4O2.ClH/c1-17-3-5-20-21(27-17)14-19(26)15-22(20)30-11-9-29(10-12-30)8-7-18-4-6-24-23(13-18)28(2)25(31)16-32-24;/h3-6,13-15H,7-12,16H2,1-2H3;1H
InChIKeyHCVZIJKQLPGYCL-UHFFFAOYSA-N
XLogP3.82
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride (CID 68947676) is 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride is Cc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cc(F)cc2n1.Cl.
What is the InChIKey of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is HCVZIJKQLPGYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2.ClH/c1-17-3-5-20-21(27-17)14-19(26)15-22(20)30-11-9-29(10-12-30)8-7-18-4-6-24-23(13-18)28(2)25(31)16-32-24;/h3-6,13-15H,7-12,16H2,1-2H3;1H.
What are the key properties of 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride?
6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 470.98 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4-methyl-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 68947676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).