(3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide

C21H22FN5O5 — CID 134809166

IUPAC(3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC[C@H]3CO[C@](C)(NC(=O)c4cnccn4)C(=O)N32)ccc1F
InChIInChI=1S/C21H22FN5O5/c1-21(26-18(28)15-10-23-7-8-24-15)20(30)27-13(11-32-21)4-6-16(27)19(29)25-12-3-5-14(22)17(9-12)31-2/h3,5,7-10,13,16H,4,6,11H2,1-2H3,(H,25,29)(H,26,28)/t13-,16+,21-/m0/s1
InChIKeyIHIJYOABZSLEMB-QSZISKGPSA-N
MW443.44 g/mol
LogP1.10
Rot. Bonds5

About (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide

(3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide (PubChem CID 134809166) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide
PubChem CID134809166
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC Name(3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC[C@H]3CO[C@](C)(NC(=O)c4cnccn4)C(=O)N32)ccc1F
InChIInChI=1S/C21H22FN5O5/c1-21(26-18(28)15-10-23-7-8-24-15)20(30)27-13(11-32-21)4-6-16(27)19(29)25-12-3-5-14(22)17(9-12)31-2/h3,5,7-10,13,16H,4,6,11H2,1-2H3,(H,25,29)(H,26,28)/t13-,16+,21-/m0/s1
InChIKeyIHIJYOABZSLEMB-QSZISKGPSA-N
XLogP1.10
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide?
The IUPAC name of (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide (CID 134809166) is (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide?
The canonical SMILES for (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide is COc1cc(NC(=O)[C@H]2CC[C@H]3CO[C@](C)(NC(=O)c4cnccn4)C(=O)N32)ccc1F.
What is the InChIKey of (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide?
The InChIKey is IHIJYOABZSLEMB-QSZISKGPSA-N. The full InChI is InChI=1S/C21H22FN5O5/c1-21(26-18(28)15-10-23-7-8-24-15)20(30)27-13(11-32-21)4-6-16(27)19(29)25-12-3-5-14(22)17(9-12)31-2/h3,5,7-10,13,16H,4,6,11H2,1-2H3,(H,25,29)(H,26,28)/t13-,16+,21-/m0/s1.
What are the key properties of (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide?
(3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide has a molecular weight of 443.44 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8aS)-N-(4-fluoro-3-methoxyphenyl)-3-methyl-4-oxo-3-(pyrazine-2-carbonylamino)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 134809166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).