N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

C19H21N3O2 — CID 95860224

IUPACN-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H21N3O2/c23-18(20-11-14-10-12-5-6-13(14)9-12)8-7-17-19(24)22-16-4-2-1-3-15(16)21-17/h1-6,12-14H,7-11H2,(H,20,23)(H,22,24)/t12-,13+,14-/m1/s1
InChIKeyLENMPHYSMROVMX-HZSPNIEDSA-N
MW323.40 g/mol
LogP2.18
Rot. Bonds5

About N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (PubChem CID 95860224) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.

Molecular Properties

Compound NameN-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
PubChem CID95860224
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H21N3O2/c23-18(20-11-14-10-12-5-6-13(14)9-12)8-7-17-19(24)22-16-4-2-1-3-15(16)21-17/h1-6,12-14H,7-11H2,(H,20,23)(H,22,24)/t12-,13+,14-/m1/s1
InChIKeyLENMPHYSMROVMX-HZSPNIEDSA-N
XLogP2.18
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The IUPAC name of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (CID 95860224) is N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.
What is the SMILES notation for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The canonical SMILES for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is O=C(CCc1nc2ccccc2[nH]c1=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The InChIKey is LENMPHYSMROVMX-HZSPNIEDSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18(20-11-14-10-12-5-6-13(14)9-12)8-7-17-19(24)22-16-4-2-1-3-15(16)21-17/h1-6,12-14H,7-11H2,(H,20,23)(H,22,24)/t12-,13+,14-/m1/s1.
What are the key properties of N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide has a molecular weight of 323.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is sourced from PubChem (CID 95860224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).