N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide

C18H23N3O4 — CID 133266899

IUPACN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3N(C)C)cc21
InChIInChI=1S/C18H23N3O4/c1-20(2)16-15(11-6-7-24-17(11)16)19-18(23)10-4-5-13-12(8-10)21(3)14(22)9-25-13/h4-5,8,11,15-17H,6-7,9H2,1-3H3,(H,19,23)/t11-,15+,16-,17-/m0/s1
InChIKeyMTWAUSGQBBLLAU-FKSAFCJBSA-N
MW345.40 g/mol
LogP0.49
Rot. Bonds3

About N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 133266899) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID133266899
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3N(C)C)cc21
InChIInChI=1S/C18H23N3O4/c1-20(2)16-15(11-6-7-24-17(11)16)19-18(23)10-4-5-13-12(8-10)21(3)14(22)9-25-13/h4-5,8,11,15-17H,6-7,9H2,1-3H3,(H,19,23)/t11-,15+,16-,17-/m0/s1
InChIKeyMTWAUSGQBBLLAU-FKSAFCJBSA-N
XLogP0.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 91790731
N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 91780574
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
4-methyl-N-[4-(oxan-2-ylmethoxy)phenyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 131916676
4-methyl-6-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82232965
N-(2,6-difluorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763933
4-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763836
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)amino]benzoate
CID 110763913
3-chloro-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91797261

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 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) is N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide is CN1C(=O)COc2ccc(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3N(C)C)cc21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is MTWAUSGQBBLLAU-FKSAFCJBSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-20(2)16-15(11-6-7-24-17(11)16)19-18(23)10-4-5-13-12(8-10)21(3)14(22)9-25-13/h4-5,8,11,15-17H,6-7,9H2,1-3H3,(H,19,23)/t11-,15+,16-,17-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 133266899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).