6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine

C24H24F2N4O — CID 150077960

IUPAC6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine
SMILESCc1ccc2c(N3CCN(CC(F)c4ccc5c(c4)N=CCO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H24F2N4O/c1-16-2-4-19-21(28-16)13-18(25)14-23(19)30-9-7-29(8-10-30)15-20(26)17-3-5-24-22(12-17)27-6-11-31-24/h2-6,12-14,20H,7-11,15H2,1H3
InChIKeyDQQVLUISIYOIDC-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.61
Rot. Bonds4

About 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine

6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine (PubChem CID 150077960) has the molecular formula C24H24F2N4O and a molecular weight of 422.48 g/mol. Its IUPAC name is 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine
PubChem CID150077960
Molecular FormulaC24H24F2N4O
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Name6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine
SMILESCc1ccc2c(N3CCN(CC(F)c4ccc5c(c4)N=CCO5)CC3)cc(F)cc2n1
InChIInChI=1S/C24H24F2N4O/c1-16-2-4-19-21(28-16)13-18(25)14-23(19)30-9-7-29(8-10-30)15-20(26)17-3-5-24-22(12-17)27-6-11-31-24/h2-6,12-14,20H,7-11,15H2,1H3
InChIKeyDQQVLUISIYOIDC-UHFFFAOYSA-N
XLogP4.61
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine?
The IUPAC name of 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine (CID 150077960) is 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine.
What is the SMILES notation for 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine?
The canonical SMILES for 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine is Cc1ccc2c(N3CCN(CC(F)c4ccc5c(c4)N=CCO5)CC3)cc(F)cc2n1.
What is the InChIKey of 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine?
The InChIKey is DQQVLUISIYOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O/c1-16-2-4-19-21(28-16)13-18(25)14-23(19)30-9-7-29(8-10-30)15-20(26)17-3-5-24-22(12-17)27-6-11-31-24/h2-6,12-14,20H,7-11,15H2,1H3.
What are the key properties of 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine?
6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine has a molecular weight of 422.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-fluoro-2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2H-1,4-benzoxazine is sourced from PubChem (CID 150077960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).