(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H17N3O2 — CID 98140080

IUPAC(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H17N3O2/c22-17-7-6-16(20-21-17)13-2-1-3-14(10-13)19-18(23)15-9-11-4-5-12(15)8-11/h1-7,10-12,15H,8-9H2,(H,19,23)(H,21,22)/t11-,12-,15+/m0/s1
InChIKeyJSJWVKWNOKQEBJ-SLEUVZQESA-N
MW307.35 g/mol
LogP2.59
Rot. Bonds3

About (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98140080) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98140080
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H17N3O2/c22-17-7-6-16(20-21-17)13-2-1-3-14(10-13)19-18(23)15-9-11-4-5-12(15)8-11/h1-7,10-12,15H,8-9H2,(H,19,23)(H,21,22)/t11-,12-,15+/m0/s1
InChIKeyJSJWVKWNOKQEBJ-SLEUVZQESA-N
XLogP2.59
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98341302
1-acetyl-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]piperidine-4-carboxamide
CID 49034903
methyl N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 108747797
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145
N-(3-sulfamoylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60635841
2-cyclopentyl-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 51100304
(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 115339095
4-bromo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035283
(2R)-1-(cyclohexanecarbonyl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 52538335
3-fluoro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035357
N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 49033506
(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98140080) is (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is JSJWVKWNOKQEBJ-SLEUVZQESA-N. The full InChI is InChI=1S/C18H17N3O2/c22-17-7-6-16(20-21-17)13-2-1-3-14(10-13)19-18(23)15-9-11-4-5-12(15)8-11/h1-7,10-12,15H,8-9H2,(H,19,23)(H,21,22)/t11-,12-,15+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98140080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).