[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone

C21H20F2N2O3 — CID 167804706

IUPAC[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C2Cc3ccc(F)cc3O2)CC1
InChIInChI=1S/C21H20F2N2O3/c22-16-5-2-14(3-6-16)20(26)24-8-1-9-25(11-10-24)21(27)19-12-15-4-7-17(23)13-18(15)28-19/h2-7,13,19H,1,8-12H2
InChIKeyKXXWGSQLEWSFEL-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.64
Rot. Bonds2

About [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone

[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 167804706) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID167804706
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C2Cc3ccc(F)cc3O2)CC1
InChIInChI=1S/C21H20F2N2O3/c22-16-5-2-14(3-6-16)20(26)24-8-1-9-25(11-10-24)21(27)19-12-15-4-7-17(23)13-18(15)28-19/h2-7,13,19H,1,8-12H2
InChIKeyKXXWGSQLEWSFEL-UHFFFAOYSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 167880133
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850188
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443470
[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 34474068
[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 42944624
[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775041
tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate
CID 167799954
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-morpholin-3-ylmethanone;hydrochloride
CID 119710339
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119710348

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone (CID 167804706) is [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone is O=C(c1ccc(F)cc1)N1CCCN(C(=O)C2Cc3ccc(F)cc3O2)CC1.
What is the InChIKey of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is KXXWGSQLEWSFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c22-16-5-2-14(3-6-16)20(26)24-8-1-9-25(11-10-24)21(27)19-12-15-4-7-17(23)13-18(15)28-19/h2-7,13,19H,1,8-12H2.
What are the key properties of [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone?
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 386.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 167804706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).