5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one

C24H23N5O3 — CID 71516959

IUPAC5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCC3C4CN(C(=O)Cc5ccc(-n6cnnn6)cc5)CC34)ccc21
InChIInChI=1S/C24H23N5O3/c30-23(10-16-1-5-18(6-2-16)29-14-25-26-27-29)28-11-21-20(22(21)12-28)8-4-15-3-7-19-17(9-15)13-32-24(19)31/h1-3,5-7,9,14,20-22H,4,8,10-13H2
InChIKeyYJUTZQFCPHUDLY-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.21
Rot. Bonds6

About 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one

5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 71516959) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID71516959
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCC3C4CN(C(=O)Cc5ccc(-n6cnnn6)cc5)CC34)ccc21
InChIInChI=1S/C24H23N5O3/c30-23(10-16-1-5-18(6-2-16)29-14-25-26-27-29)28-11-21-20(22(21)12-28)8-4-15-3-7-19-17(9-15)13-32-24(19)31/h1-3,5-7,9,14,20-22H,4,8,10-13H2
InChIKeyYJUTZQFCPHUDLY-UHFFFAOYSA-N
XLogP2.21
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 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) is 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(CCC3C4CN(C(=O)Cc5ccc(-n6cnnn6)cc5)CC34)ccc21.
What is the InChIKey of 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is YJUTZQFCPHUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c30-23(10-16-1-5-18(6-2-16)29-14-25-26-27-29)28-11-21-20(22(21)12-28)8-4-15-3-7-19-17(9-15)13-32-24(19)31/h1-3,5-7,9,14,20-22H,4,8,10-13H2.
What are the key properties of 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 429.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 71516959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).