6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide

C17H19ClN2O3 — CID 155716953

About 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide

6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide (PubChem CID 155716953) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
• PubChem CID: 155716953
• Molecular Formula: C17H19ClN2O3
• Molecular Weight: 334.80 g/mol
• Exact Mass: 334.11
• IUPAC Name: 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
• SMILES: CNC12CCC(NC(=O)C3CC(=O)c4cc(Cl)ccc4O3)(C1)C2
• InChI: InChI=1S/C17H19ClN2O3/c1-19-16-4-5-17(8-16,9-16)20-15(22)14-7-12(21)11-6-10(18)2-3-13(11)23-14/h2-3,6,14,19H,4-5,7-9H2,1H3,(H,20,22)
• InChIKey: HKLQETYWMULDGP-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.80
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide (CID 155716953) is 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide is CNC12CCC(NC(=O)C3CC(=O)c4cc(Cl)ccc4O3)(C1)C2.

What is the InChIKey of 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?

The InChIKey is HKLQETYWMULDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-19-16-4-5-17(8-16,9-16)20-15(22)14-7-12(21)11-6-10(18)2-3-13(11)23-14/h2-3,6,14,19H,4-5,7-9H2,1H3,(H,20,22).

What are the key properties of 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?

6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide has a molecular weight of 334.80 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 155716953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).