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

C21H22FN3O4 — CID 167249568

IUPAC2-[(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
SMILESCNC(=O)C[C@@H]1COc2cc(F)ccc2N1[C@@H](C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H22FN3O4/c1-12(13-3-6-18-16(7-13)24-21(27)11-29-18)25-15(9-20(26)23-2)10-28-19-8-14(22)4-5-17(19)25/h3-8,12,15H,9-11H2,1-2H3,(H,23,26)(H,24,27)/t12-,15+/m0/s1
InChIKeyOIDVFHAKMVZYHW-SWLSCSKDSA-N
MW399.42 g/mol
LogP2.62
Rot. Bonds4

About 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

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 (PubChem CID 167249568) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167249568
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-[(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
SMILESCNC(=O)C[C@@H]1COc2cc(F)ccc2N1[C@@H](C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H22FN3O4/c1-12(13-3-6-18-16(7-13)24-21(27)11-29-18)25-15(9-20(26)23-2)10-28-19-8-14(22)4-5-17(19)25/h3-8,12,15H,9-11H2,1-2H3,(H,23,26)(H,24,27)/t12-,15+/m0/s1
InChIKeyOIDVFHAKMVZYHW-SWLSCSKDSA-N
XLogP2.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
2-[(2R)-6-fluoro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylacetamide
CID 155567676
2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
CID 118599769
2-[(3S)-6-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
CID 155528866
6-[[(3S)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249561
6-[(3R)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155517819
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
1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide
CID 124617837
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
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
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C[C@@H]1COc2cc(F)ccc2N1[C@@H](C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 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?
The InChIKey is OIDVFHAKMVZYHW-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-12(13-3-6-18-16(7-13)24-21(27)11-29-18)25-15(9-20(26)23-2)10-28-19-8-14(22)4-5-17(19)25/h3-8,12,15H,9-11H2,1-2H3,(H,23,26)(H,24,27)/t12-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167249568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).