(4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C19H24N4O3 — CID 110140010

IUPAC(4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]21
InChIInChI=1S/C19H24N4O3/c1-25-8-7-23-16-11-22(12-17(16)26-13-18(23)24)10-15-9-20-21-19(15)14-5-3-2-4-6-14/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyXPKNUIZJXNFZBA-IRXDYDNUSA-N
MW356.43 g/mol
LogP1.13
Rot. Bonds6

About (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110140010) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110140010
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]21
InChIInChI=1S/C19H24N4O3/c1-25-8-7-23-16-11-22(12-17(16)26-13-18(23)24)10-15-9-20-21-19(15)14-5-3-2-4-6-14/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyXPKNUIZJXNFZBA-IRXDYDNUSA-N
XLogP1.13
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110140010) is (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is XPKNUIZJXNFZBA-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-25-8-7-23-16-11-22(12-17(16)26-13-18(23)24)10-15-9-20-21-19(15)14-5-3-2-4-6-14/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 356.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-(2-methoxyethyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110140010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).