(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C22H29ClFN5O3 — CID 131953926

IUPAC(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(F)c(Cl)c1)N1CCC2(CC1)CN(C(=O)C1CCC3NNNC3C1)C2
InChIInChI=1S/C22H29ClFN5O3/c23-16-9-14(1-3-17(16)24)11-32-21(31)28-7-5-22(6-8-28)12-29(13-22)20(30)15-2-4-18-19(10-15)26-27-25-18/h1,3,9,15,18-19,25-27H,2,4-8,10-13H2
InChIKeyHNZIRSDXZTWLEH-UHFFFAOYSA-N
MW465.96 g/mol
LogP2.19
Rot. Bonds3

About (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 131953926) has the molecular formula C22H29ClFN5O3 and a molecular weight of 465.96 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID131953926
Molecular FormulaC22H29ClFN5O3
Molecular Weight465.96 g/mol
Exact Mass465.19
IUPAC Name(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(F)c(Cl)c1)N1CCC2(CC1)CN(C(=O)C1CCC3NNNC3C1)C2
InChIInChI=1S/C22H29ClFN5O3/c23-16-9-14(1-3-17(16)24)11-32-21(31)28-7-5-22(6-8-28)12-29(13-22)20(30)15-2-4-18-19(10-15)26-27-25-18/h1,3,9,15,18-19,25-27H,2,4-8,10-13H2
InChIKeyHNZIRSDXZTWLEH-UHFFFAOYSA-N
XLogP2.19
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953925
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953944
[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72714566
[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 152820237
(4-chloro-3-fluorophenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72715526
[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802888
1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 155802957
1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 155802961
(4-chloro-3-methylsulfonylphenyl)methyl 2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 72715606
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802989
[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
CID 66720697

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 131953926) is (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(OCc1ccc(F)c(Cl)c1)N1CCC2(CC1)CN(C(=O)C1CCC3NNNC3C1)C2.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is HNZIRSDXZTWLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O3/c23-16-9-14(1-3-17(16)24)11-32-21(31)28-7-5-22(6-8-28)12-29(13-22)20(30)15-2-4-18-19(10-15)26-27-25-18/h1,3,9,15,18-19,25-27H,2,4-8,10-13H2.
What are the key properties of (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 131953926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).