(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid

C16H18N4O5 — CID 155972287

IUPAC(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)c1ccc3nc[nH]c3c1)C2.O=CO
InChIInChI=1S/C15H16N4O3.CH2O2/c20-14-10-4-19(5-11(18-14)7-22-6-10)15(21)9-1-2-12-13(3-9)17-8-16-12;2-1-3/h1-3,8,10-11H,4-7H2,(H,16,17)(H,18,20);1H,(H,2,3)/t10-,11+;/m1./s1
InChIKeyWYMYRAVZJYASSX-DHXVBOOMSA-N
MW346.34 g/mol
LogP-0.15
Rot. Bonds1

About (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid

(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid (PubChem CID 155972287) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid.

Molecular Properties

Compound Name(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
PubChem CID155972287
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)c1ccc3nc[nH]c3c1)C2.O=CO
InChIInChI=1S/C15H16N4O3.CH2O2/c20-14-10-4-19(5-11(18-14)7-22-6-10)15(21)9-1-2-12-13(3-9)17-8-16-12;2-1-3/h1-3,8,10-11H,4-7H2,(H,16,17)(H,18,20);1H,(H,2,3)/t10-,11+;/m1./s1
InChIKeyWYMYRAVZJYASSX-DHXVBOOMSA-N
XLogP-0.15
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
CID 60960326
3H-benzimidazol-5-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
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(1S,5R)-7-(1H-indole-7-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
The IUPAC name of (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid (CID 155972287) is (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid.
What is the SMILES notation for (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
The canonical SMILES for (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid is O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1ccc3nc[nH]c3c1)C2.O=CO.
What is the InChIKey of (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
The InChIKey is WYMYRAVZJYASSX-DHXVBOOMSA-N. The full InChI is InChI=1S/C15H16N4O3.CH2O2/c20-14-10-4-19(5-11(18-14)7-22-6-10)15(21)9-1-2-12-13(3-9)17-8-16-12;2-1-3/h1-3,8,10-11H,4-7H2,(H,16,17)(H,18,20);1H,(H,2,3)/t10-,11+;/m1./s1.
What are the key properties of (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid?
(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid has a molecular weight of 346.34 g/mol, XLogP of -0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid is sourced from PubChem (CID 155972287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).