2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione

C20H20FN3O3 — CID 67210392

IUPAC2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
SMILESCc1ccc(-c2nc3c(o2)C(=O)C=C(NCCN2CCCC2)C3=O)cc1F
InChIInChI=1S/C20H20FN3O3/c1-12-4-5-13(10-14(12)21)20-23-17-18(26)15(11-16(25)19(17)27-20)22-6-9-24-7-2-3-8-24/h4-5,10-11,22H,2-3,6-9H2,1H3
InChIKeyIIRSFSHNLGLDRY-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.74
Rot. Bonds5

About 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione

2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione (PubChem CID 67210392) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
PubChem CID67210392
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
SMILESCc1ccc(-c2nc3c(o2)C(=O)C=C(NCCN2CCCC2)C3=O)cc1F
InChIInChI=1S/C20H20FN3O3/c1-12-4-5-13(10-14(12)21)20-23-17-18(26)15(11-16(25)19(17)27-20)22-6-9-24-7-2-3-8-24/h4-5,10-11,22H,2-3,6-9H2,1H3
InChIKeyIIRSFSHNLGLDRY-UHFFFAOYSA-N
XLogP2.74
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.74
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

6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064
2-(4-bromophenyl)-5-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazole-4,7-dione
CID 10172988
2-(2,6-difluorophenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazole-4,7-dione
CID 10126550
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione
CID 69221584
6-(2-pyrrolidin-1-ylethylamino)-2-(2,4,6-trifluorophenyl)-1,3-benzothiazole-4,7-dione
CID 67211417
2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione
CID 90830620
2,3-bis(furan-2-yl)-6-(3-pyrrolidin-1-ylpropylamino)quinoxaline-5,8-dione
CID 67566382
2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 141071106
3-fluoro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28583324
N-(2-piperidin-1-ylethyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133316709
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 22037335
3,5-difluoro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 112675837

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione (CID 67210392) is 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione is Cc1ccc(-c2nc3c(o2)C(=O)C=C(NCCN2CCCC2)C3=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
The InChIKey is IIRSFSHNLGLDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-12-4-5-13(10-14(12)21)20-23-17-18(26)15(11-16(25)19(17)27-20)22-6-9-24-7-2-3-8-24/h4-5,10-11,22H,2-3,6-9H2,1H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione?
2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione has a molecular weight of 369.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-5-(2-pyrrolidin-1-ylethylamino)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 67210392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).