N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C20H18FN3O5 — CID 171140777

IUPACN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1(C)Oc2cc(NC(=O)CN3C(=O)COc4ccc(F)cc43)ccc2NC1=O
InChIInChI=1S/C20H18FN3O5/c1-20(2)19(27)23-13-5-4-12(8-16(13)29-20)22-17(25)9-24-14-7-11(21)3-6-15(14)28-10-18(24)26/h3-8H,9-10H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyYKMLYTGHAHVRTJ-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.30
Rot. Bonds3

About N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 171140777) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID171140777
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC NameN-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1(C)Oc2cc(NC(=O)CN3C(=O)COc4ccc(F)cc43)ccc2NC1=O
InChIInChI=1S/C20H18FN3O5/c1-20(2)19(27)23-13-5-4-12(8-16(13)29-20)22-17(25)9-24-14-7-11(21)3-6-15(14)28-10-18(24)26/h3-8H,9-10H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyYKMLYTGHAHVRTJ-UHFFFAOYSA-N
XLogP2.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 171140777) is N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1(C)Oc2cc(NC(=O)CN3C(=O)COc4ccc(F)cc43)ccc2NC1=O.
What is the InChIKey of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is YKMLYTGHAHVRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-20(2)19(27)23-13-5-4-12(8-16(13)29-20)22-17(25)9-24-14-7-11(21)3-6-15(14)28-10-18(24)26/h3-8H,9-10H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 399.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 171140777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).