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

C21H20N2O5 — CID 56647030

IUPACN-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(C)=O)cc4)cc3OC[C@@H]12
InChIInChI=1S/C21H20N2O5/c1-12(24)14-3-5-15(6-4-14)16-7-8-17-19(9-16)27-11-18-20(10-22-13(2)25)28-21(26)23(17)18/h3-9,18,20H,10-11H2,1-2H3,(H,22,25)/t18-,20-/m0/s1
InChIKeyIRSOGRXJSDRMQV-ICSRJNTNSA-N
MW380.40 g/mol
LogP2.78
Rot. Bonds4

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

N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56647030) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56647030
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(C)=O)cc4)cc3OC[C@@H]12
InChIInChI=1S/C21H20N2O5/c1-12(24)14-3-5-15(6-4-14)16-7-8-17-19(9-16)27-11-18-20(10-22-13(2)25)28-21(26)23(17)18/h3-9,18,20H,10-11H2,1-2H3,(H,22,25)/t18-,20-/m0/s1
InChIKeyIRSOGRXJSDRMQV-ICSRJNTNSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25264721
3-(1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl)benzo[d]oxazol-2(3H)-one
CID 44443443
4-[(2S,4R)-1-acetyl-4-(2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 118719871
cyclohexylmethyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 145962560
4-acetamido-3-phenylmethoxy-N-(piperidin-4-ylmethyl)benzamide
CID 162657122
4-acetamido-N-(3-aminopropyl)-3-(1-phenylethoxy)benzamide
CID 162664418
4-acetamido-N-(oxan-4-yl)-3-[(1S)-1-phenylethoxy]benzamide
CID 162676435
ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24792894
US10723742, Example 118
CID 135339716
N-(3-ethoxypropyl)-4-[(Z)-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 24761210
[3-(3-Methyl-2-oxo-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
CID 46225917
[3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
CID 46225926

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56647030) is N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(C)=O)cc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is IRSOGRXJSDRMQV-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(24)14-3-5-15(6-4-14)16-7-8-17-19(9-16)27-11-18-20(10-22-13(2)25)28-21(26)23(17)18/h3-9,18,20H,10-11H2,1-2H3,(H,22,25)/t18-,20-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-(4-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 380.40 g/mol, XLogP of 2.78, 4 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-acetylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56647030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).