1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol

C15H17FN2O3 — CID 54285918

IUPAC1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
SMILESCC1(C)Oc2ccc(F)cc2NC1Cn1c(O)ccc1O
InChIInChI=1S/C15H17FN2O3/c1-15(2)12(8-18-13(19)5-6-14(18)20)17-10-7-9(16)3-4-11(10)21-15/h3-7,12,17,19-20H,8H2,1-2H3
InChIKeyRUCHWZNEKQDVNJ-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.69
Rot. Bonds2

About 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol

1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol (PubChem CID 54285918) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
PubChem CID54285918
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
SMILESCC1(C)Oc2ccc(F)cc2NC1Cn1c(O)ccc1O
InChIInChI=1S/C15H17FN2O3/c1-15(2)12(8-18-13(19)5-6-14(18)20)17-10-7-9(16)3-4-11(10)21-15/h3-7,12,17,19-20H,8H2,1-2H3
InChIKeyRUCHWZNEKQDVNJ-UHFFFAOYSA-N
XLogP2.69
TPSA66.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol with MolForge

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Related Compounds

1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
1-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]pyrrole-2,5-diol
CID 53767008
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
2-[3-[(2,5-Dihydroxypyrrol-1-yl)methyl]-4-ethyl-6-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 53998823
1-[[2,2-Dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54260787
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90713876
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106
3-(Cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90724070
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol (CID 54285918) is 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol is CC1(C)Oc2ccc(F)cc2NC1Cn1c(O)ccc1O.
What is the InChIKey of 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol?
The InChIKey is RUCHWZNEKQDVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2)12(8-18-13(19)5-6-14(18)20)17-10-7-9(16)3-4-11(10)21-15/h3-7,12,17,19-20H,8H2,1-2H3.
What are the key properties of 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol?
1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol has a molecular weight of 292.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 54285918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).