2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

C28H24F2N2O5 — CID 56661509

IUPAC2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIInChI=1S/C28H24F2N2O5/c1-16-21(13-27(33)34)22-11-17(29)7-10-24(22)32(16)28(35)20-9-8-18(12-23(20)30)36-15-19-14-31(2)25-5-3-4-6-26(25)37-19/h3-12,19H,13-15H2,1-2H3,(H,33,34)/t19-/m0/s1
InChIKeyBFWADSJIODONAN-IBGZPJMESA-N
MW506.51 g/mol
LogP4.82
Rot. Bonds6

About 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 56661509) has the molecular formula C28H24F2N2O5 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID56661509
Molecular FormulaC28H24F2N2O5
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Name2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIInChI=1S/C28H24F2N2O5/c1-16-21(13-27(33)34)22-11-17(29)7-10-24(22)32(16)28(35)20-9-8-18(12-23(20)30)36-15-19-14-31(2)25-5-3-4-6-26(25)37-19/h3-12,19H,13-15H2,1-2H3,(H,33,34)/t19-/m0/s1
InChIKeyBFWADSJIODONAN-IBGZPJMESA-N
XLogP4.82
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (CID 56661509) is 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F.
What is the InChIKey of 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is BFWADSJIODONAN-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24F2N2O5/c1-16-21(13-27(33)34)22-11-17(29)7-10-24(22)32(16)28(35)20-9-8-18(12-23(20)30)36-15-19-14-31(2)25-5-3-4-6-26(25)37-19/h3-12,19H,13-15H2,1-2H3,(H,33,34)/t19-/m0/s1.
What are the key properties of 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 506.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 56661509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).