2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid

C29H29FN2O5 — CID 142084516

IUPAC2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid
SMILESCC1=CC2=C(CC(=O)O)C=CCC2(C)N1C(=O)c1ccc(OCC2CN(C)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C29H29FN2O5/c1-18-13-24-20(14-27(33)34)5-4-12-29(24,2)32(18)28(35)19-6-9-22(10-7-19)36-17-23-16-31(3)25-11-8-21(30)15-26(25)37-23/h4-11,13,15,23H,12,14,16-17H2,1-3H3,(H,33,34)
InChIKeyJUZHFHPRYRZHEJ-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.95
Rot. Bonds6

About 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid

2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid (PubChem CID 142084516) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid
PubChem CID142084516
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid
SMILESCC1=CC2=C(CC(=O)O)C=CCC2(C)N1C(=O)c1ccc(OCC2CN(C)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C29H29FN2O5/c1-18-13-24-20(14-27(33)34)5-4-12-29(24,2)32(18)28(35)19-6-9-22(10-7-19)36-17-23-16-31(3)25-11-8-21(30)15-26(25)37-23/h4-11,13,15,23H,12,14,16-17H2,1-3H3,(H,33,34)
InChIKeyJUZHFHPRYRZHEJ-UHFFFAOYSA-N
XLogP4.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid with MolForge

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Related Compounds

CID 11307317
CID 11307317
CID 11398475
CID 11398475
CID 135567449
CID 135567449
CID 51354854
CID 51354854
CID 11191817
CID 11191817
CID 11224239
CID 11224239
CID 11284237
CID 11284237
CID 11328662
CID 11328662
CID 11387037
CID 11387037
CID 23124623
CID 23124623
CID 23124629
CID 23124629
CID 23124716
CID 23124716

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid (CID 142084516) is 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid is CC1=CC2=C(CC(=O)O)C=CCC2(C)N1C(=O)c1ccc(OCC2CN(C)c3ccc(F)cc3O2)cc1.
What is the InChIKey of 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid?
The InChIKey is JUZHFHPRYRZHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-18-13-24-20(14-27(33)34)5-4-12-29(24,2)32(18)28(35)19-6-9-22(10-7-19)36-17-23-16-31(3)25-11-8-21(30)15-26(25)37-23/h4-11,13,15,23H,12,14,16-17H2,1-3H3,(H,33,34).
What are the key properties of 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid?
2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid has a molecular weight of 504.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]benzoyl]-2,7a-dimethyl-7H-indol-4-yl]acetic acid is sourced from PubChem (CID 142084516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).