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]-4-chloro-3H-2-benzofuran-1-one

C24H23ClN6O4 — CID 76901097

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]-4-chloro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc([C@@H]1CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C[C@H]3CO1)c2Cl
InChIInChI=1S/C24H23ClN6O4/c25-23-19(6-5-18-20(23)13-35-24(18)33)21-11-29-7-8-30(10-17(29)12-34-21)22(32)9-15-1-3-16(4-2-15)31-14-26-27-28-31/h1-6,14,17,21H,7-13H2/t17-,21-/m0/s1
InChIKeyBSPLSFHCIVFWAC-UWJYYQICSA-N
MW494.94 g/mol
LogP1.81
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]-4-chloro-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]-4-chloro-3H-2-benzofuran-1-one (PubChem CID 76901097) has the molecular formula C24H23ClN6O4 and a molecular weight of 494.94 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]-4-chloro-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]-4-chloro-3H-2-benzofuran-1-one
PubChem CID76901097
Molecular FormulaC24H23ClN6O4
Molecular Weight494.94 g/mol
Exact Mass494.15
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]-4-chloro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc([C@@H]1CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C[C@H]3CO1)c2Cl
InChIInChI=1S/C24H23ClN6O4/c25-23-19(6-5-18-20(23)13-35-24(18)33)21-11-29-7-8-30(10-17(29)12-34-21)22(32)9-15-1-3-16(4-2-15)31-14-26-27-28-31/h1-6,14,17,21H,7-13H2/t17-,21-/m0/s1
InChIKeyBSPLSFHCIVFWAC-UWJYYQICSA-N
XLogP1.81
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 51.81
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]-4-chloro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

4-methyl-5-[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 123881133
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
1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 90247563
4-ethyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087505
5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one
CID 71516959
1-[(3R,9aR)-3-(2,4-difluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197792
1-[(3S,9aS)-3-(2,4-difluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197747
6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
CID 78129485
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 122197778
5-[2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 123259267
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834

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]-4-chloro-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]-4-chloro-3H-2-benzofuran-1-one (CID 76901097) 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]-4-chloro-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]-4-chloro-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]-4-chloro-3H-2-benzofuran-1-one is O=C1OCc2c1ccc([C@@H]1CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C[C@H]3CO1)c2Cl.
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]-4-chloro-3H-2-benzofuran-1-one?
The InChIKey is BSPLSFHCIVFWAC-UWJYYQICSA-N. The full InChI is InChI=1S/C24H23ClN6O4/c25-23-19(6-5-18-20(23)13-35-24(18)33)21-11-29-7-8-30(10-17(29)12-34-21)22(32)9-15-1-3-16(4-2-15)31-14-26-27-28-31/h1-6,14,17,21H,7-13H2/t17-,21-/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]-4-chloro-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]-4-chloro-3H-2-benzofuran-1-one has a molecular weight of 494.94 g/mol, XLogP of 1.81, 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]-4-chloro-3H-2-benzofuran-1-one is sourced from PubChem (CID 76901097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).