(1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid

C16H17N5O5 — CID 155939957

IUPAC(1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.O=CO
InChIInChI=1S/C15H15N5O3.CH2O2/c21-13-8-12-15(20(13)5-6-23-15)3-4-19(12)14(22)9-1-2-10-11(7-9)17-18-16-10;2-1-3/h1-2,7,12H,3-6,8H2,(H,16,17,18);1H,(H,2,3)/t12-,15+;/m1./s1
InChIKeyWNGOWQGJWSDTSA-YLCXCWDSSA-N
MW359.34 g/mol
LogP-0.17
Rot. Bonds1

About (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid

(1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid (PubChem CID 155939957) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid.

Molecular Properties

Compound Name(1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid
PubChem CID155939957
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name(1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.O=CO
InChIInChI=1S/C15H15N5O3.CH2O2/c21-13-8-12-15(20(13)5-6-23-15)3-4-19(12)14(22)9-1-2-10-11(7-9)17-18-16-10;2-1-3/h1-2,7,12H,3-6,8H2,(H,16,17,18);1H,(H,2,3)/t12-,15+;/m1./s1
InChIKeyWNGOWQGJWSDTSA-YLCXCWDSSA-N
XLogP-0.17
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,8R)-9-[3-(1H-imidazol-2-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493635
(1S,5R)-4-(quinoline-6-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154823163
(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496044
2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid
CID 155939693
formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155940429
methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
CID 155506259
(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155497530
methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
CID 155504187
(1S,8R)-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500521
1,3-dimethyl-6-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]pyrimidine-2,4-dione
CID 154820221
(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155494706

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid?
The IUPAC name of (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid (CID 155939957) is (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid.
What is the SMILES notation for (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid?
The canonical SMILES for (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid is O=C(c1ccc2n[nH]nc2c1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.O=CO.
What is the InChIKey of (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid?
The InChIKey is WNGOWQGJWSDTSA-YLCXCWDSSA-N. The full InChI is InChI=1S/C15H15N5O3.CH2O2/c21-13-8-12-15(20(13)5-6-23-15)3-4-19(12)14(22)9-1-2-10-11(7-9)17-18-16-10;2-1-3/h1-2,7,12H,3-6,8H2,(H,16,17,18);1H,(H,2,3)/t12-,15+;/m1./s1.
What are the key properties of (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid?
(1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid has a molecular weight of 359.34 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid is sourced from PubChem (CID 155939957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).