[3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone

C18H25N5O — CID 119034600

IUPAC[3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone
SMILESO=C(c1cccc2n[nH]nc12)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C18H25N5O/c24-18(15-8-5-9-16-17(15)20-21-19-16)23-12-6-7-14(13-23)22-10-3-1-2-4-11-22/h5,8-9,14H,1-4,6-7,10-13H2,(H,19,20,21)
InChIKeyCBMREAUSVKASIX-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.44
Rot. Bonds2

About [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone

[3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone (PubChem CID 119034600) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone
PubChem CID119034600
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone
SMILESO=C(c1cccc2n[nH]nc12)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C18H25N5O/c24-18(15-8-5-9-16-17(15)20-21-19-16)23-12-6-7-14(13-23)22-10-3-1-2-4-11-22/h5,8-9,14H,1-4,6-7,10-13H2,(H,19,20,21)
InChIKeyCBMREAUSVKASIX-UHFFFAOYSA-N
XLogP2.44
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600
1-(quinoxaline-5-carbonyl)piperidine-3-carboxylic acid
CID 104614062
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 56821345
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
CID 107032362
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
2H-benzotriazol-4-yl(1,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 167865582
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624
(2-iodophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947262
(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
[2-(benzimidazol-1-ylmethyl)phenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 58970778
2H-benzotriazol-4-yl-(8-methyl-2-azaspiro[4.4]nonan-2-yl)methanone
CID 86804539

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone?
The IUPAC name of [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone (CID 119034600) is [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone.
What is the SMILES notation for [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone?
The canonical SMILES for [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone is O=C(c1cccc2n[nH]nc12)N1CCCC(N2CCCCCC2)C1.
What is the InChIKey of [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone?
The InChIKey is CBMREAUSVKASIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c24-18(15-8-5-9-16-17(15)20-21-19-16)23-12-6-7-14(13-23)22-10-3-1-2-4-11-22/h5,8-9,14H,1-4,6-7,10-13H2,(H,19,20,21).
What are the key properties of [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone?
[3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone is sourced from PubChem (CID 119034600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).