2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide

C20H22N2O3 — CID 23327882

IUPAC2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C20H22N2O3/c1-19(2)13-8-9-20(19,3)16(11-13)21-22-17(23)14-10-12-6-4-5-7-15(12)25-18(14)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,22,23)/b21-16+/t13-,20-/m0/s1
InChIKeyPVXGLCGFUUCWOC-SBZZGCPQSA-N
MW338.41 g/mol
LogP3.72
Rot. Bonds2

About 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide

2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide (PubChem CID 23327882) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide
PubChem CID23327882
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C20H22N2O3/c1-19(2)13-8-9-20(19,3)16(11-13)21-22-17(23)14-10-12-6-4-5-7-15(12)25-18(14)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,22,23)/b21-16+/t13-,20-/m0/s1
InChIKeyPVXGLCGFUUCWOC-SBZZGCPQSA-N
XLogP3.72
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide?
The IUPAC name of 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide (CID 23327882) is 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide?
The canonical SMILES for 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cc3ccccc3oc1=O)C2.
What is the InChIKey of 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide?
The InChIKey is PVXGLCGFUUCWOC-SBZZGCPQSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-19(2)13-8-9-20(19,3)16(11-13)21-22-17(23)14-10-12-6-4-5-7-15(12)25-18(14)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,22,23)/b21-16+/t13-,20-/m0/s1.
What are the key properties of 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide?
2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide is sourced from PubChem (CID 23327882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).