5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide

C21H22N4O5 — CID 56647912

IUPAC5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H22N4O5/c1-12(26)22-10-19-17-11-29-18-8-13(5-7-16(18)25(17)21(28)30-19)14-4-6-15(23-9-14)20(27)24(2)3/h4-9,17,19H,10-11H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
InChIKeyALRFLIHQIQJGIT-HKUYNNGSSA-N
MW410.43 g/mol
LogP1.67
Rot. Bonds4

About 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide

5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 56647912) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID56647912
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H22N4O5/c1-12(26)22-10-19-17-11-29-18-8-13(5-7-16(18)25(17)21(28)30-19)14-4-6-15(23-9-14)20(27)24(2)3/h4-9,17,19H,10-11H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
InChIKeyALRFLIHQIQJGIT-HKUYNNGSSA-N
XLogP1.67
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide (CID 56647912) is 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OC[C@@H]12.
What is the InChIKey of 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is ALRFLIHQIQJGIT-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12(26)22-10-19-17-11-29-18-8-13(5-7-16(18)25(17)21(28)30-19)14-4-6-15(23-9-14)20(27)24(2)3/h4-9,17,19H,10-11H2,1-3H3,(H,22,26)/t17-,19-/m0/s1.
What are the key properties of 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide?
5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 56647912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).