(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C18H22N4O3 — CID 95720371

IUPAC(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)O1
InChIInChI=1S/C18H22N4O3/c23-16(7-6-15-20-13-4-1-2-5-14(13)21-15)22-10-3-8-18(9-11-22)12-19-17(24)25-18/h1-2,4-5H,3,6-12H2,(H,19,24)(H,20,21)/t18-/m0/s1
InChIKeyBHTIUFMUVJUBFX-SFHVURJKSA-N
MW342.40 g/mol
LogP1.99
Rot. Bonds3

About (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95720371) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95720371
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)O1
InChIInChI=1S/C18H22N4O3/c23-16(7-6-15-20-13-4-1-2-5-14(13)21-15)22-10-3-8-18(9-11-22)12-19-17(24)25-18/h1-2,4-5H,3,6-12H2,(H,19,24)(H,20,21)/t18-/m0/s1
InChIKeyBHTIUFMUVJUBFX-SFHVURJKSA-N
XLogP1.99
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95720370
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
9-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56883107
(5R)-3-methyl-9-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719850
3-(1H-benzimidazol-2-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125021533
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 125008568
9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56908215
8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72849590
3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55849763
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
(5R)-9-(2-pyridin-3-ylacetyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95714313
1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 133132086

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95720371) is (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1NC[C@@]2(CCCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)O1.
What is the InChIKey of (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is BHTIUFMUVJUBFX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-16(7-6-15-20-13-4-1-2-5-14(13)21-15)22-10-3-8-18(9-11-22)12-19-17(24)25-18/h1-2,4-5H,3,6-12H2,(H,19,24)(H,20,21)/t18-/m0/s1.
What are the key properties of (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 342.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95720371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).