7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C16H18N4O4 — CID 56892927

IUPAC7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1CC2(CCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)OC1=O
InChIInChI=1S/C16H18N4O4/c1-19-8-16(24-15(19)23)4-5-20(9-16)14(22)10-2-3-11-12(6-10)18-13(7-21)17-11/h2-3,6,21H,4-5,7-9H2,1H3,(H,17,18)
InChIKeySTFONFYTQBQJKI-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.72
Rot. Bonds2

About 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 56892927) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID56892927
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1CC2(CCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)OC1=O
InChIInChI=1S/C16H18N4O4/c1-19-8-16(24-15(19)23)4-5-20(9-16)14(22)10-2-3-11-12(6-10)18-13(7-21)17-11/h2-3,6,21H,4-5,7-9H2,1H3,(H,17,18)
InChIKeySTFONFYTQBQJKI-UHFFFAOYSA-N
XLogP0.72
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56908215
(5R)-7-[3-(2-amino-6-methylpyrimidin-4-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125178317
(5S)-7-[3-(3,6-dimethylpyrazin-2-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125171131
5-[3-[(5R)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile
CID 125442251
5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile
CID 125442252
1-[4-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]imidazolidine-2,4-dione
CID 56895730
7-[3-(2-methoxyphenyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90648661
(5S)-3-methyl-7-[4-(6-methylpyridazin-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 126442350
(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95716743
(5S)-3-methyl-7-(2-pyridin-3-ylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95719362
(5R)-3-methyl-9-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719850
8-[3-(3-fluorooxetan-3-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166328338

Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 56892927) is 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CN1CC2(CCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)OC1=O.
What is the InChIKey of 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is STFONFYTQBQJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-19-8-16(24-15(19)23)4-5-20(9-16)14(22)10-2-3-11-12(6-10)18-13(7-21)17-11/h2-3,6,21H,4-5,7-9H2,1H3,(H,17,18).
What are the key properties of 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 330.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 56892927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).