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

C21H20ClFN2O3 — CID 167880133

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C21H20ClFN2O3/c22-16-4-7-18-15(12-16)13-19(28-18)21(27)25-9-1-8-24(10-11-25)20(26)14-2-5-17(23)6-3-14/h2-7,12,19H,1,8-11,13H2
InChIKeyRRGSIQSUFNSFHO-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.16
Rot. Bonds2

About (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 167880133) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID167880133
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C21H20ClFN2O3/c22-16-4-7-18-15(12-16)13-19(28-18)21(27)25-9-1-8-24(10-11-25)20(26)14-2-5-17(23)6-3-14/h2-7,12,19H,1,8-11,13H2
InChIKeyRRGSIQSUFNSFHO-UHFFFAOYSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 167804706
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850188
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 46422144
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 45352254
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine
CID 159058059
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580632
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55455781
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 167880133) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RRGSIQSUFNSFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c22-16-4-7-18-15(12-16)13-19(28-18)21(27)25-9-1-8-24(10-11-25)20(26)14-2-5-17(23)6-3-14/h2-7,12,19H,1,8-11,13H2.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 402.85 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 167880133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).