(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

C24H28N4O4 — CID 163334442

IUPAC(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc2nonc12.O=CO
InChIInChI=1S/C23H26N4O2.CH2O2/c1-2-24-22(28)23(13-16-7-4-3-5-8-16)14-18-11-12-20(23)27(18)15-17-9-6-10-19-21(17)26-29-25-19;2-1-3/h3-10,18,20H,2,11-15H2,1H3,(H,24,28);1H,(H,2,3)/t18-,20+,23+;/m0./s1
InChIKeyQEWKQLRAYLUBBK-GWZVDPBBSA-N
MW436.51 g/mol
LogP3.03
Rot. Bonds6

About (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (PubChem CID 163334442) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
PubChem CID163334442
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc2nonc12.O=CO
InChIInChI=1S/C23H26N4O2.CH2O2/c1-2-24-22(28)23(13-16-7-4-3-5-8-16)14-18-11-12-20(23)27(18)15-17-9-6-10-19-21(17)26-29-25-19;2-1-3/h3-10,18,20H,2,11-15H2,1H3,(H,24,28);1H,(H,2,3)/t18-,20+,23+;/m0./s1
InChIKeyQEWKQLRAYLUBBK-GWZVDPBBSA-N
XLogP3.03
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;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

ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042638
3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
CID 154820299
(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 155496272
(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154816979
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146046399
(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154564466
(1S,2R,4R)-N-ethyl-7-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135104263
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-2-piperazin-1-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165421038
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 154923354
4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one
CID 135113169
[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone
CID 155909778

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The IUPAC name of (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (CID 163334442) is (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.
What is the SMILES notation for (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The canonical SMILES for (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is CCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc2nonc12.O=CO.
What is the InChIKey of (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The InChIKey is QEWKQLRAYLUBBK-GWZVDPBBSA-N. The full InChI is InChI=1S/C23H26N4O2.CH2O2/c1-2-24-22(28)23(13-16-7-4-3-5-8-16)14-18-11-12-20(23)27(18)15-17-9-6-10-19-21(17)26-29-25-19;2-1-3/h3-10,18,20H,2,11-15H2,1H3,(H,24,28);1H,(H,2,3)/t18-,20+,23+;/m0./s1.
What are the key properties of (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid has a molecular weight of 436.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is sourced from PubChem (CID 163334442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).