2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone

C14H17N5O — CID 167865582

IUPAC2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone
SMILESO=C(c1cccc2n[nH]nc12)N1CCC2(CCN2)CC1
InChIInChI=1S/C14H17N5O/c20-13(10-2-1-3-11-12(10)17-18-16-11)19-8-5-14(6-9-19)4-7-15-14/h1-3,15H,4-9H2,(H,16,17,18)
InChIKeyBAVTZDGHXGEJLZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.93
Rot. Bonds1

About 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone

2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone (PubChem CID 167865582) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone
PubChem CID167865582
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone
SMILESO=C(c1cccc2n[nH]nc12)N1CCC2(CCN2)CC1
InChIInChI=1S/C14H17N5O/c20-13(10-2-1-3-11-12(10)17-18-16-11)19-8-5-14(6-9-19)4-7-15-14/h1-3,15H,4-9H2,(H,16,17,18)
InChIKeyBAVTZDGHXGEJLZ-UHFFFAOYSA-N
XLogP0.93
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone?
The IUPAC name of 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone (CID 167865582) is 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone?
The canonical SMILES for 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone is O=C(c1cccc2n[nH]nc12)N1CCC2(CCN2)CC1.
What is the InChIKey of 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone?
The InChIKey is BAVTZDGHXGEJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c20-13(10-2-1-3-11-12(10)17-18-16-11)19-8-5-14(6-9-19)4-7-15-14/h1-3,15H,4-9H2,(H,16,17,18).
What are the key properties of 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone?
2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 167865582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).