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

C21H20ClFN2O3 — CID 78850188

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C21H20ClFN2O3/c22-15-6-7-18-14(12-15)13-19(28-18)21(27)25-9-3-8-24(10-11-25)20(26)16-4-1-2-5-17(16)23/h1-2,4-7,12,19H,3,8-11,13H2
InChIKeyXKVRHHNCLPXIPS-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.16
Rot. Bonds2

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

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78850188) 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-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID78850188
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C21H20ClFN2O3/c22-15-6-7-18-14(12-15)13-19(28-18)21(27)25-9-3-8-24(10-11-25)20(26)16-4-1-2-5-17(16)23/h1-2,4-7,12,19H,3,8-11,13H2
InChIKeyXKVRHHNCLPXIPS-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

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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-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 46422144
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55455781
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 78850188) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1F)N1CCCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XKVRHHNCLPXIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c22-15-6-7-18-14(12-15)13-19(28-18)21(27)25-9-3-8-24(10-11-25)20(26)16-4-1-2-5-17(16)23/h1-2,4-7,12,19H,3,8-11,13H2.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-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-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78850188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).