(2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C18H23N3O2 — CID 95707820

IUPAC(2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCC2(CCCO2)CC1)n1cnc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-14(21-13-19-15-5-2-3-6-16(15)21)17(22)20-10-8-18(9-11-20)7-4-12-23-18/h2-3,5-6,13-14H,4,7-12H2,1H3/t14-/m0/s1
InChIKeyRTCHCKYOIAYLAY-AWEZNQCLSA-N
MW313.40 g/mol
LogP2.77
Rot. Bonds2

About (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

(2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 95707820) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID95707820
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCC2(CCCO2)CC1)n1cnc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-14(21-13-19-15-5-2-3-6-16(15)21)17(22)20-10-8-18(9-11-20)7-4-12-23-18/h2-3,5-6,13-14H,4,7-12H2,1H3/t14-/m0/s1
InChIKeyRTCHCKYOIAYLAY-AWEZNQCLSA-N
XLogP2.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-[2-(benzimidazol-1-yl)propanoyl]piperazine-1-carboxylate
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(2R)-2-(benzimidazol-1-yl)-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one
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(2R)-2-(benzimidazol-1-yl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]propan-1-one
CID 95313077
(2R)-2-(benzimidazol-1-yl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 95707820) is (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is C[C@@H](C(=O)N1CCC2(CCCO2)CC1)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is RTCHCKYOIAYLAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14(21-13-19-15-5-2-3-6-16(15)21)17(22)20-10-8-18(9-11-20)7-4-12-23-18/h2-3,5-6,13-14H,4,7-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
(2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 95707820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).