N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C21H22FN3O4 — CID 167249566

IUPACN-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCCNC(=O)C[C@@H]1COc2cc(F)ccc2N1Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H22FN3O4/c1-2-23-20(26)9-15-11-28-19-8-14(22)4-5-17(19)25(15)10-13-3-6-18-16(7-13)24-21(27)12-29-18/h3-8,15H,2,9-12H2,1H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyRPIFVVKTPODHQP-OAHLLOKOSA-N
MW399.42 g/mol
LogP2.45
Rot. Bonds5

About N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 167249566) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID167249566
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCCNC(=O)C[C@@H]1COc2cc(F)ccc2N1Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H22FN3O4/c1-2-23-20(26)9-15-11-28-19-8-14(22)4-5-17(19)25(15)10-13-3-6-18-16(7-13)24-21(27)12-29-18/h3-8,15H,2,9-12H2,1H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyRPIFVVKTPODHQP-OAHLLOKOSA-N
XLogP2.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[(3S)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249561
6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 176611637
2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249480
2-[(3R)-7-fluoro-4-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
CID 167249568
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53034046
7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249763
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
3-(4-fluorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738439
6-[(3R)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155517819
3-(4-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789938
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 167249566) is N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is CCNC(=O)C[C@@H]1COc2cc(F)ccc2N1Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is RPIFVVKTPODHQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-2-23-20(26)9-15-11-28-19-8-14(22)4-5-17(19)25(15)10-13-3-6-18-16(7-13)24-21(27)12-29-18/h3-8,15H,2,9-12H2,1H3,(H,23,26)(H,24,27)/t15-/m1/s1.
What are the key properties of N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 399.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 167249566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).