2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

C25H24F3N3O6 — CID 11685011

IUPAC2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C25H24F3N3O6/c1-3-23(10-4-5-15-6-8-17(31(35)36)12-20(15)23)13-24(34,25(26,27)28)22(33)29-16-7-9-18-19(11-16)14(2)30-37-21(18)32/h6-9,11-12,34H,3-5,10,13H2,1-2H3,(H,29,33)
InChIKeyOWAUSXIFTVKJHO-UHFFFAOYSA-N
MW519.48 g/mol
LogP4.71
Rot. Bonds6

About 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 11685011) has the molecular formula C25H24F3N3O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
PubChem CID11685011
Molecular FormulaC25H24F3N3O6
Molecular Weight519.48 g/mol
Exact Mass519.16
IUPAC Name2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
SMILESCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C25H24F3N3O6/c1-3-23(10-4-5-15-6-8-17(31(35)36)12-20(15)23)13-24(34,25(26,27)28)22(33)29-16-7-9-18-19(11-16)14(2)30-37-21(18)32/h6-9,11-12,34H,3-5,10,13H2,1-2H3,(H,29,33)
InChIKeyOWAUSXIFTVKJHO-UHFFFAOYSA-N
XLogP4.71
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The IUPAC name of 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 11685011) is 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The canonical SMILES for 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
The InChIKey is OWAUSXIFTVKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6/c1-3-23(10-4-5-15-6-8-17(31(35)36)12-20(15)23)13-24(34,25(26,27)28)22(33)29-16-7-9-18-19(11-16)14(2)30-37-21(18)32/h6-9,11-12,34H,3-5,10,13H2,1-2H3,(H,29,33).
What are the key properties of 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?
2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 519.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-7-nitro-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 11685011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).