N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C20H18N6O4 — CID 56647913

IUPACN-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-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(-n5cncn5)nc4)cc3OC[C@@H]12
InChIInChI=1S/C20H18N6O4/c1-12(27)22-8-18-16-9-29-17-6-13(2-4-15(17)26(16)20(28)30-18)14-3-5-19(23-7-14)25-11-21-10-24-25/h2-7,10-11,16,18H,8-9H2,1H3,(H,22,27)/t16-,18-/m0/s1
InChIKeyKFLPQMISNNXYOH-WMZOPIPTSA-N
MW406.40 g/mol
LogP1.55
Rot. Bonds4

About N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56647913) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56647913
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC NameN-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-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(-n5cncn5)nc4)cc3OC[C@@H]12
InChIInChI=1S/C20H18N6O4/c1-12(27)22-8-18-16-9-29-17-6-13(2-4-15(17)26(16)20(28)30-18)14-3-5-19(23-7-14)25-11-21-10-24-25/h2-7,10-11,16,18H,8-9H2,1H3,(H,22,27)/t16-,18-/m0/s1
InChIKeyKFLPQMISNNXYOH-WMZOPIPTSA-N
XLogP1.55
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56647913) is N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-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)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-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(-n5cncn5)nc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is KFLPQMISNNXYOH-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-12(27)22-8-18-16-9-29-17-6-13(2-4-15(17)26(16)20(28)30-18)14-3-5-19(23-7-14)25-11-21-10-24-25/h2-7,10-11,16,18H,8-9H2,1H3,(H,22,27)/t16-,18-/m0/s1.
What are the key properties of N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 406.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-1-oxo-7-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56647913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).