(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H18ClNO2 — CID 51592300

IUPAC(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H18ClNO2/c1-10(17-9-13-8-14(19)4-5-16(13)22-17)20-18(21)15-7-11-2-3-12(15)6-11/h2-5,8-12,15H,6-7H2,1H3,(H,20,21)/t10-,11+,12-,15+/m0/s1
InChIKeyWXDMFCVWVQVTDT-OZTPJHRESA-N
MW315.80 g/mol
LogP4.48
Rot. Bonds3

About (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 51592300) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID51592300
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H18ClNO2/c1-10(17-9-13-8-14(19)4-5-16(13)22-17)20-18(21)15-7-11-2-3-12(15)6-11/h2-5,8-12,15H,6-7H2,1H3,(H,20,21)/t10-,11+,12-,15+/m0/s1
InChIKeyWXDMFCVWVQVTDT-OZTPJHRESA-N
XLogP4.48
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 51592266
N'-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-N-methylpentanediamide
CID 86803113
(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 51592258
1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111435193
(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
CID 96523126
N-[1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71985312
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46969665
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
3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 97223768
N-[1-(1-benzofuran-2-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110013757
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 100678074
N-[1-(1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 43034290

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 51592300) is (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WXDMFCVWVQVTDT-OZTPJHRESA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-10(17-9-13-8-14(19)4-5-16(13)22-17)20-18(21)15-7-11-2-3-12(15)6-11/h2-5,8-12,15H,6-7H2,1H3,(H,20,21)/t10-,11+,12-,15+/m0/s1.
What are the key properties of (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 315.80 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 51592300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).