2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone

C16H21N5O3 — CID 95722302

IUPAC2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone
SMILESO=C(Cn1nc2ccccc2n1)N1CCO[C@@]2(CNCCOC2)C1
InChIInChI=1S/C16H21N5O3/c22-15(9-21-18-13-3-1-2-4-14(13)19-21)20-6-8-24-16(11-20)10-17-5-7-23-12-16/h1-4,17H,5-12H2/t16-/m0/s1
InChIKeyJEJKBZNDWSOVEL-INIZCTEOSA-N
MW331.38 g/mol
LogP-0.35
Rot. Bonds2

About 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone

2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone (PubChem CID 95722302) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone
PubChem CID95722302
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone
SMILESO=C(Cn1nc2ccccc2n1)N1CCO[C@@]2(CNCCOC2)C1
InChIInChI=1S/C16H21N5O3/c22-15(9-21-18-13-3-1-2-4-14(13)19-21)20-6-8-24-16(11-20)10-17-5-7-23-12-16/h1-4,17H,5-12H2/t16-/m0/s1
InChIKeyJEJKBZNDWSOVEL-INIZCTEOSA-N
XLogP-0.35
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-2-oxoethyl]quinolin-4-one
CID 95706811
1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 131932589
1-(1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-3-pyridin-3-ylpropan-1-one
CID 56884581
N-[3-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-3-oxopropyl]-2-fluorobenzamide
CID 95728332
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
1-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-2-methylpropan-1-one
CID 97494594
[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 95718325
1-(1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-2-(2-methoxyphenoxy)-2-methylpropan-1-one
CID 56882429
(3-chloro-2-fluorophenyl)-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 95726443
1-[4-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-4-oxobutyl]piperidin-2-one
CID 95724682
[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 95721471
1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl-(2-methyl-1-benzofuran-7-yl)methanone
CID 56896829

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone?
The IUPAC name of 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone (CID 95722302) is 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone is O=C(Cn1nc2ccccc2n1)N1CCO[C@@]2(CNCCOC2)C1.
What is the InChIKey of 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone?
The InChIKey is JEJKBZNDWSOVEL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N5O3/c22-15(9-21-18-13-3-1-2-4-14(13)19-21)20-6-8-24-16(11-20)10-17-5-7-23-12-16/h1-4,17H,5-12H2/t16-/m0/s1.
What are the key properties of 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone?
2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone has a molecular weight of 331.38 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-1-[(6S)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]ethanone is sourced from PubChem (CID 95722302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).