N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

C22H23ClN2O4 — CID 124828131

IUPACN-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H23ClN2O4/c1-11(17-10-14-9-15(23)4-5-16(14)29-17)24-18(26)6-7-25-21(27)19-12-2-3-13(8-12)20(19)22(25)28/h4-5,9-13,19-20H,2-3,6-8H2,1H3,(H,24,26)/t11-,12-,13-,19-,20+/m0/s1
InChIKeyCHCUCZOBFNIKRR-LYCWCRCVSA-N
MW414.89 g/mol
LogP3.68
Rot. Bonds5

About N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 124828131) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
PubChem CID124828131
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC NameN-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H23ClN2O4/c1-11(17-10-14-9-15(23)4-5-16(14)29-17)24-18(26)6-7-25-21(27)19-12-2-3-13(8-12)20(19)22(25)28/h4-5,9-13,19-20H,2-3,6-8H2,1H3,(H,24,26)/t11-,12-,13-,19-,20+/m0/s1
InChIKeyCHCUCZOBFNIKRR-LYCWCRCVSA-N
XLogP3.68
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide
CID 51872981
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
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N-(2,4-dichlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 18153921
N-(2,4-dichlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11892046
N'-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-N-methylpentanediamide
CID 86803113
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46972949
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9369100
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 51592266
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 2200288
3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
CID 124869450

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The IUPAC name of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 124828131) is N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is C[C@H](NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The InChIKey is CHCUCZOBFNIKRR-LYCWCRCVSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-11(17-10-14-9-15(23)4-5-16(14)29-17)24-18(26)6-7-25-21(27)19-12-2-3-13(8-12)20(19)22(25)28/h4-5,9-13,19-20H,2-3,6-8H2,1H3,(H,24,26)/t11-,12-,13-,19-,20+/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 414.89 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 124828131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).