4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

C26H28F2N4O2 — CID 44592252

IUPAC4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1
InChIInChI=1S/C26H28F2N4O2/c1-18-8-9-20-21(29-18)5-3-6-22(20)31-14-12-30(13-15-31)11-10-19-4-2-7-23-26(19)34-17-25(33)32(23)16-24(27)28/h2-9,24H,10-17H2,1H3
InChIKeyBILQJDKHRSUCQZ-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.90
Rot. Bonds6

About 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 44592252) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID44592252
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1
InChIInChI=1S/C26H28F2N4O2/c1-18-8-9-20-21(29-18)5-3-6-22(20)31-14-12-30(13-15-31)11-10-19-4-2-7-23-26(19)34-17-25(33)32(23)16-24(27)28/h2-9,24H,10-17H2,1H3
InChIKeyBILQJDKHRSUCQZ-UHFFFAOYSA-N
XLogP3.90
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (CID 44592252) is 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1.
What is the InChIKey of 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is BILQJDKHRSUCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-18-8-9-20-21(29-18)5-3-6-22(20)31-14-12-30(13-15-31)11-10-19-4-2-7-23-26(19)34-17-25(33)32(23)16-24(27)28/h2-9,24H,10-17H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 466.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 44592252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).