N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide

C20H17N3O4 — CID 175956588

IUPACN-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(C#N)cc4)ccc3O[C@@H]12
InChIInChI=1S/C20H17N3O4/c1-12(24)22-10-18-19-23(20(25)27-18)11-16-8-15(6-7-17(16)26-19)14-4-2-13(9-21)3-5-14/h2-8,18-19H,10-11H2,1H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyRKUMMQCXDBPJLG-OALUTQOASA-N
MW363.37 g/mol
LogP2.40
Rot. Bonds3

About N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide (PubChem CID 175956588) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
PubChem CID175956588
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC NameN-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(C#N)cc4)ccc3O[C@@H]12
InChIInChI=1S/C20H17N3O4/c1-12(24)22-10-18-19-23(20(25)27-18)11-16-8-15(6-7-17(16)26-19)14-4-2-13(9-21)3-5-14/h2-8,18-19H,10-11H2,1H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyRKUMMQCXDBPJLG-OALUTQOASA-N
XLogP2.40
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
CID 175956600
N-[[(3S,3aS)-7-(5-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648023
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 54542073
(3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one
CID 164613965
N-[[(3S,3aS)-6-[6-[(1R,5S)-6-cyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969895
N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 130430518
4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile
CID 25221204
N-[[(3S,3aS)-6-[6-[(1R,5S)-3,6-dicyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88536486
N-[[(3S,3aS)-6-[4-[(cyanomethylamino)methyl]phenyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 88543453
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
N-[[(3S)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide (CID 175956588) is N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(C#N)cc4)ccc3O[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is RKUMMQCXDBPJLG-OALUTQOASA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12(24)22-10-18-19-23(20(25)27-18)11-16-8-15(6-7-17(16)26-19)14-4-2-13(9-21)3-5-14/h2-8,18-19H,10-11H2,1H3,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 363.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 175956588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).