[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone

C22H23N5O2 — CID 146040421

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnn2)cc1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C22H23N5O2/c28-14-22(12-16-4-2-1-3-5-16)13-19-10-11-20(22)27(19)21(29)17-6-8-18(9-7-17)26-15-23-24-25-26/h1-9,15,19-20,28H,10-14H2/t19-,20+,22-/m0/s1
InChIKeyTUTJEPSJEAMRKH-VWPQPMDRSA-N
MW389.46 g/mol
LogP2.26
Rot. Bonds5

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 146040421) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
PubChem CID146040421
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnn2)cc1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C22H23N5O2/c28-14-22(12-16-4-2-1-3-5-16)13-19-10-11-20(22)27(19)21(29)17-6-8-18(9-7-17)26-15-23-24-25-26/h1-9,15,19-20,28H,10-14H2/t19-,20+,22-/m0/s1
InChIKeyTUTJEPSJEAMRKH-VWPQPMDRSA-N
XLogP2.26
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone (CID 146040421) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cnnn2)cc1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is TUTJEPSJEAMRKH-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-14-22(12-16-4-2-1-3-5-16)13-19-10-11-20(22)27(19)21(29)17-6-8-18(9-7-17)26-15-23-24-25-26/h1-9,15,19-20,28H,10-14H2/t19-,20+,22-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 389.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 146040421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).