2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione

C20H19ClFN3O3 — CID 69221584

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
SMILESO=C1C=C(NCCN2CCCC2)C(=O)c2oc(Cc3c(F)cccc3Cl)nc21
InChIInChI=1S/C20H19ClFN3O3/c21-13-4-3-5-14(22)12(13)10-17-24-18-16(26)11-15(19(27)20(18)28-17)23-6-9-25-7-1-2-8-25/h3-5,11,23H,1-2,6-10H2
InChIKeyYHJVSSKERPTKKG-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.01
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione

2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione (PubChem CID 69221584) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
PubChem CID69221584
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
SMILESO=C1C=C(NCCN2CCCC2)C(=O)c2oc(Cc3c(F)cccc3Cl)nc21
InChIInChI=1S/C20H19ClFN3O3/c21-13-4-3-5-14(22)12(13)10-17-24-18-16(26)11-15(19(27)20(18)28-17)23-6-9-25-7-1-2-8-25/h3-5,11,23H,1-2,6-10H2
InChIKeyYHJVSSKERPTKKG-UHFFFAOYSA-N
XLogP3.01
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
CID 67392359
2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 69220579
2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione
CID 10126550
2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
CID 67210392
6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione
CID 67211417
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520
2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
CID 67210869
2,3-bis(furan-2-yl)-6-(3-pyrrolidin-1-ylpropylamino)quinoxaline-5,8-dione
CID 67566382
N-[(2-chloro-6-fluorophenyl)methyl]-2-morpholin-4-ylethanamine
CID 4720319
2-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573332
5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-N-(2-piperidin-1-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077388
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 83168945

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione (CID 69221584) is 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione is O=C1C=C(NCCN2CCCC2)C(=O)c2oc(Cc3c(F)cccc3Cl)nc21.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
The InChIKey is YHJVSSKERPTKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c21-13-4-3-5-14(22)12(13)10-17-24-18-16(26)11-15(19(27)20(18)28-17)23-6-9-25-7-1-2-8-25/h3-5,11,23H,1-2,6-10H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione has a molecular weight of 403.84 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 69221584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).