N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C21H19N5O4 — CID 56647082

IUPACN-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-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(-n5ccnc5)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H19N5O4/c1-13(27)23-10-19-17-11-29-18-8-14(2-4-16(18)26(17)21(28)30-19)15-3-5-20(24-9-15)25-7-6-22-12-25/h2-9,12,17,19H,10-11H2,1H3,(H,23,27)/t17-,19-/m0/s1
InChIKeyLUOPBXDSYASPHT-HKUYNNGSSA-N
MW405.41 g/mol
LogP2.16
Rot. Bonds4

About N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56647082) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-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-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56647082
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-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(-n5ccnc5)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H19N5O4/c1-13(27)23-10-19-17-11-29-18-8-14(2-4-16(18)26(17)21(28)30-19)15-3-5-20(24-9-15)25-7-6-22-12-25/h2-9,12,17,19H,10-11H2,1H3,(H,23,27)/t17-,19-/m0/s1
InChIKeyLUOPBXDSYASPHT-HKUYNNGSSA-N
XLogP2.16
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-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-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56647082) is N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-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-(6-imidazol-1-yl-3-pyridinyl)-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-(6-imidazol-1-yl-3-pyridinyl)-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(-n5ccnc5)nc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is LUOPBXDSYASPHT-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-13(27)23-10-19-17-11-29-18-8-14(2-4-16(18)26(17)21(28)30-19)15-3-5-20(24-9-15)25-7-6-22-12-25/h2-9,12,17,19H,10-11H2,1H3,(H,23,27)/t17-,19-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 405.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-(6-imidazol-1-yl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56647082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).