N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide

C17H21N3O6 — CID 91780574

IUPACN-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3CCOC[C@H]3OCC(N)=O)cc21
InChIInChI=1S/C17H21N3O6/c1-20-12-6-10(2-3-13(12)26-9-16(20)22)17(23)19-11-4-5-24-7-14(11)25-8-15(18)21/h2-3,6,11,14H,4-5,7-9H2,1H3,(H2,18,21)(H,19,23)/t11-,14-/m1/s1
InChIKeyFCAJXCRCWBWHHH-BXUZGUMPSA-N
MW363.37 g/mol
LogP-0.57
Rot. Bonds5

About N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 91780574) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID91780574
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC NameN-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3CCOC[C@H]3OCC(N)=O)cc21
InChIInChI=1S/C17H21N3O6/c1-20-12-6-10(2-3-13(12)26-9-16(20)22)17(23)19-11-4-5-24-7-14(11)25-8-15(18)21/h2-3,6,11,14H,4-5,7-9H2,1H3,(H2,18,21)(H,19,23)/t11-,14-/m1/s1
InChIKeyFCAJXCRCWBWHHH-BXUZGUMPSA-N
XLogP-0.57
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 133266899
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-fluorobenzamide
CID 91767703
2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91796162
4-methyl-N-[4-(oxan-2-ylmethoxy)phenyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 131916676
4-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763836
3-chloro-N-[(3R,4S)-3-[2-(dimethylamino)-2-oxoethoxy]oxan-4-yl]-4-fluorobenzamide
CID 164636415
N-[(3S,4R)-3-[2-(dimethylamino)-2-oxoethoxy]oxan-4-yl]-2-methyl-1-benzofuran-5-carboxamide
CID 91778744
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
N-[(3S,4R)-3-ethoxyoxan-4-yl]-4-morpholin-4-ylbenzamide
CID 91764505
N-(2,6-difluorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763933

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 91780574) is N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide is CN1C(=O)COc2ccc(C(=O)N[C@@H]3CCOC[C@H]3OCC(N)=O)cc21.
What is the InChIKey of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is FCAJXCRCWBWHHH-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-20-12-6-10(2-3-13(12)26-9-16(20)22)17(23)19-11-4-5-24-7-14(11)25-8-15(18)21/h2-3,6,11,14H,4-5,7-9H2,1H3,(H2,18,21)(H,19,23)/t11-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 363.37 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 91780574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).