N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide

C26H39FN2O4 — CID 176941475

IUPACN-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(F)c1NC(=O)CC(C)(C)C)OC(C)C(=O)N2CC1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C26H39FN2O4/c1-15-10-18-22(20(27)21(15)28-19(30)13-24(3,4)5)32-16(2)23(31)29(18)14-17-11-25(6,7)33-26(8,9)12-17/h10,16-17H,11-14H2,1-9H3,(H,28,30)
InChIKeyOQDVYTWMXGQIQV-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.61
Rot. Bonds4

About N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide

N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide (PubChem CID 176941475) has the molecular formula C26H39FN2O4 and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
PubChem CID176941475
Molecular FormulaC26H39FN2O4
Molecular Weight462.61 g/mol
Exact Mass462.29
IUPAC NameN-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(F)c1NC(=O)CC(C)(C)C)OC(C)C(=O)N2CC1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C26H39FN2O4/c1-15-10-18-22(20(27)21(15)28-19(30)13-24(3,4)5)32-16(2)23(31)29(18)14-17-11-25(6,7)33-26(8,9)12-17/h10,16-17H,11-14H2,1-9H3,(H,28,30)
InChIKeyOQDVYTWMXGQIQV-UHFFFAOYSA-N
XLogP5.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide (CID 176941475) is N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide is Cc1cc2c(c(F)c1NC(=O)CC(C)(C)C)OC(C)C(=O)N2CC1CC(C)(C)OC(C)(C)C1.
What is the InChIKey of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The InChIKey is OQDVYTWMXGQIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O4/c1-15-10-18-22(20(27)21(15)28-19(30)13-24(3,4)5)32-16(2)23(31)29(18)14-17-11-25(6,7)33-26(8,9)12-17/h10,16-17H,11-14H2,1-9H3,(H,28,30).
What are the key properties of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide has a molecular weight of 462.61 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176941475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).