(3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate

C21H19Cl2N5O3 — CID 72714933

IUPAC(3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
SMILESO=C(NC1CC2(C1)CN(C(=O)c1ccc3n[nH]nc3c1)C2)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2N5O3/c22-14-3-12(4-15(23)6-14)9-31-20(30)24-16-7-21(8-16)10-28(11-21)19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,30)(H,25,26,27)
InChIKeyLLKASGYDVIKVNO-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.80
Rot. Bonds4

About (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate

(3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate (PubChem CID 72714933) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
PubChem CID72714933
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name(3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate
SMILESO=C(NC1CC2(C1)CN(C(=O)c1ccc3n[nH]nc3c1)C2)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H19Cl2N5O3/c22-14-3-12(4-15(23)6-14)9-31-20(30)24-16-7-21(8-16)10-28(11-21)19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,30)(H,25,26,27)
InChIKeyLLKASGYDVIKVNO-UHFFFAOYSA-N
XLogP3.80
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
The IUPAC name of (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate (CID 72714933) is (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
The canonical SMILES for (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate is O=C(NC1CC2(C1)CN(C(=O)c1ccc3n[nH]nc3c1)C2)OCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
The InChIKey is LLKASGYDVIKVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c22-14-3-12(4-15(23)6-14)9-31-20(30)24-16-7-21(8-16)10-28(11-21)19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,30)(H,25,26,27).
What are the key properties of (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate?
(3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate has a molecular weight of 460.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl N-[2-(2H-benzotriazole-5-carbonyl)-2-azaspiro[3.3]heptan-6-yl]carbamate is sourced from PubChem (CID 72714933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).