(2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide

C23H18Cl2F2N2O5 — CID 155257050

About (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide

(2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide (PubChem CID 155257050) has the molecular formula C23H18Cl2F2N2O5 and a molecular weight of 511.31 g/mol. Its IUPAC name is (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide
• PubChem CID: 155257050
• Molecular Formula: C23H18Cl2F2N2O5
• Molecular Weight: 511.31 g/mol
• Exact Mass: 510.06
• IUPAC Name: (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(Cl)c1)NC12CC(NC(=O)[C@@H]3CC(=O)c4cc(F)c(F)cc4O3)(C1)C2
• InChI: InChI=1S/C23H18Cl2F2N2O5/c24-13-2-1-11(3-14(13)25)33-7-20(31)28-22-8-23(9-22,10-22)29-21(32)19-6-17(30)12-4-15(26)16(27)5-18(12)34-19/h1-5,19H,6-10H2,(H,28,31)(H,29,32)/t19-,22?,23?/m0/s1
• InChIKey: MADCIUJNHBBGHD-BVVFMGSASA-N
• XLogP: 3.59
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.31
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

The IUPAC name of (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide (CID 155257050) is (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NC12CC(NC(=O)[C@@H]3CC(=O)c4cc(F)c(F)cc4O3)(C1)C2.

What is the InChIKey of (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

The InChIKey is MADCIUJNHBBGHD-BVVFMGSASA-N. The full InChI is InChI=1S/C23H18Cl2F2N2O5/c24-13-2-1-11(3-14(13)25)33-7-20(31)28-22-8-23(9-22,10-22)29-21(32)19-6-17(30)12-4-15(26)16(27)5-18(12)34-19/h1-5,19H,6-10H2,(H,28,31)(H,29,32)/t19-,22?,23?/m0/s1.

What are the key properties of (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide?

(2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide has a molecular weight of 511.31 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 155257050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).