azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone

C21H27ClN2O3 — CID 41061706

IUPACazepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1)N1CCCCCC1
InChIInChI=1S/C21H27ClN2O3/c22-17-5-6-18-16(13-17)14-19(27-18)21(26)24-11-7-15(8-12-24)20(25)23-9-3-1-2-4-10-23/h5-6,13,15,19H,1-4,7-12,14H2/t19-/m0/s1
InChIKeyZZDVJEJBGQSBNH-IBGZPJMESA-N
MW390.91 g/mol
LogP3.28
Rot. Bonds2

About azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone (PubChem CID 41061706) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
PubChem CID41061706
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Nameazepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1)N1CCCCCC1
InChIInChI=1S/C21H27ClN2O3/c22-17-5-6-18-16(13-17)14-19(27-18)21(26)24-11-7-15(8-12-24)20(25)23-9-3-1-2-4-10-23/h5-6,13,15,19H,1-4,7-12,14H2/t19-/m0/s1
InChIKeyZZDVJEJBGQSBNH-IBGZPJMESA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone 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

azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
(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-yl)-thiomorpholin-4-ylmethanone
CID 56813512
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125134561
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 167880133
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536
(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)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850188
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 125134281
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994462
[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 51238687

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone (CID 41061706) is azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone is O=C(C1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone?
The InChIKey is ZZDVJEJBGQSBNH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClN2O3/c22-17-5-6-18-16(13-17)14-19(27-18)21(26)24-11-7-15(8-12-24)20(25)23-9-3-1-2-4-10-23/h5-6,13,15,19H,1-4,7-12,14H2/t19-/m0/s1.
What are the key properties of azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone has a molecular weight of 390.91 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 41061706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).