[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C21H17ClN4O3 — CID 157332850

IUPAC[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILES[C-]#[N+]c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2o1
InChIInChI=1S/C21H17ClN4O3/c1-23-18-11-16-20(29-18)14(2-3-25-16)15-10-13(22)8-12-9-17(28-19(12)15)21(27)26-6-4-24-5-7-26/h2-3,8,10-11,17,24H,4-7,9H2/t17-/m1/s1
InChIKeyBFMKAKYAIZQFCZ-QGZVFWFLSA-N
MW408.85 g/mol
LogP3.43
Rot. Bonds2

About [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 157332850) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID157332850
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILES[C-]#[N+]c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2o1
InChIInChI=1S/C21H17ClN4O3/c1-23-18-11-16-20(29-18)14(2-3-25-16)15-10-13(22)8-12-9-17(28-19(12)15)21(27)26-6-4-24-5-7-26/h2-3,8,10-11,17,24H,4-7,9H2/t17-/m1/s1
InChIKeyBFMKAKYAIZQFCZ-QGZVFWFLSA-N
XLogP3.43
TPSA71.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone 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

[5-chloro-7-(1,6-naphthyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 161073272
N-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methylacetamide
CID 158101042
[5-chloro-7-[2-(2-chloro-1-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 166789281
[(2R)-5-chloro-7-[2-[(1R)-1-hydroxypropyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 159894434
[5-chloro-7-[6-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157070011
1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrole-2,5-dione
CID 146026043
[(2R)-5-chloro-7-[6-(1-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160787424
N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide
CID 161003602
1-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]piperidine-2,6-dione
CID 158520051
1-[(1R)-1-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
CID 166784949
[(2R)-7-(2-anilino-4-pyridinyl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 160791416
[5-chloro-7-[6-(2-hydroxypropyl)-7H-cyclopenta[b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157143612

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 157332850) is [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is [C-]#[N+]c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2o1.
What is the InChIKey of [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is BFMKAKYAIZQFCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-23-18-11-16-20(29-18)14(2-3-25-16)15-10-13(22)8-12-9-17(28-19(12)15)21(27)26-6-4-24-5-7-26/h2-3,8,10-11,17,24H,4-7,9H2/t17-/m1/s1.
What are the key properties of [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 408.85 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-chloro-7-(2-isocyanofuro[3,2-b]pyridin-7-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 157332850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).