5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one

C24H24N6O4 — CID 76900719

IUPAC5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)cc5)C[C@H]4CO3)ccc21
InChIInChI=1S/C24H24N6O4/c31-23(9-16-1-4-19(5-2-16)30-15-25-26-27-30)29-8-7-28-12-22(33-14-20(28)11-29)17-3-6-21-18(10-17)13-34-24(21)32/h1-6,10,15,20,22H,7-9,11-14H2/t20-,22-/m0/s1
InChIKeyGYSFRDBPWHCPRD-UNMCSNQZSA-N
MW460.49 g/mol
LogP1.16
Rot. Bonds4

About 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one

5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one (PubChem CID 76900719) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
PubChem CID76900719
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)cc5)C[C@H]4CO3)ccc21
InChIInChI=1S/C24H24N6O4/c31-23(9-16-1-4-19(5-2-16)30-15-25-26-27-30)29-8-7-28-12-22(33-14-20(28)11-29)17-3-6-21-18(10-17)13-34-24(21)32/h1-6,10,15,20,22H,7-9,11-14H2/t20-,22-/m0/s1
InChIKeyGYSFRDBPWHCPRD-UNMCSNQZSA-N
XLogP1.16
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one (CID 76900719) is 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one is O=C1OCc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)cc5)C[C@H]4CO3)ccc21.
What is the InChIKey of 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is GYSFRDBPWHCPRD-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H24N6O4/c31-23(9-16-1-4-19(5-2-16)30-15-25-26-27-30)29-8-7-28-12-22(33-14-20(28)11-29)17-3-6-21-18(10-17)13-34-24(21)32/h1-6,10,15,20,22H,7-9,11-14H2/t20-,22-/m0/s1.
What are the key properties of 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one?
5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 460.49 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 76900719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).