5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one

C23H23N7O3 — CID 69087445

IUPAC5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3C[C@@H]4C[C@H]3CN4C(=O)Cc3ccc(-n4cnnn4)nc3)ccc21
InChIInChI=1S/C23H23N7O3/c31-22(8-16-2-4-21(24-10-16)30-14-25-26-27-30)29-12-18-9-19(29)11-28(18)6-5-15-1-3-20-17(7-15)13-33-23(20)32/h1-4,7,10,14,18-19H,5-6,8-9,11-13H2/t18-,19-/m0/s1
InChIKeyPAOZSOJHSWZZDM-OALUTQOASA-N
MW445.48 g/mol
LogP0.80
Rot. Bonds6

About 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one

5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087445) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087445
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3C[C@@H]4C[C@H]3CN4C(=O)Cc3ccc(-n4cnnn4)nc3)ccc21
InChIInChI=1S/C23H23N7O3/c31-22(8-16-2-4-21(24-10-16)30-14-25-26-27-30)29-12-18-9-19(29)11-28(18)6-5-15-1-3-20-17(7-15)13-33-23(20)32/h1-4,7,10,14,18-19H,5-6,8-9,11-13H2/t18-,19-/m0/s1
InChIKeyPAOZSOJHSWZZDM-OALUTQOASA-N
XLogP0.80
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087445) is 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(CCN3C[C@@H]4C[C@H]3CN4C(=O)Cc3ccc(-n4cnnn4)nc3)ccc21.
What is the InChIKey of 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is PAOZSOJHSWZZDM-OALUTQOASA-N. The full InChI is InChI=1S/C23H23N7O3/c31-22(8-16-2-4-21(24-10-16)30-14-25-26-27-30)29-12-18-9-19(29)11-28(18)6-5-15-1-3-20-17(7-15)13-33-23(20)32/h1-4,7,10,14,18-19H,5-6,8-9,11-13H2/t18-,19-/m0/s1.
What are the key properties of 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 445.48 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,4S)-5-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).