3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide

C23H27FN4O4 — CID 66716985

IUPAC3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(F)c1
InChIInChI=1S/C23H27FN4O4/c1-14-22(29)26-18-10-15(11-20(31-3)21(18)32-14)13-27-6-8-28(9-7-27)19-5-4-16(12-17(19)24)23(30)25-2/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyDPAHEKNEXYTGDV-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.24
Rot. Bonds5

About 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide

3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 66716985) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID66716985
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(F)c1
InChIInChI=1S/C23H27FN4O4/c1-14-22(29)26-18-10-15(11-20(31-3)21(18)32-14)13-27-6-8-28(9-7-27)19-5-4-16(12-17(19)24)23(30)25-2/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyDPAHEKNEXYTGDV-UHFFFAOYSA-N
XLogP2.24
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide (CID 66716985) is 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is DPAHEKNEXYTGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-14-22(29)26-18-10-15(11-20(31-3)21(18)32-14)13-27-6-8-28(9-7-27)19-5-4-16(12-17(19)24)23(30)25-2/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide?
3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 442.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 66716985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).