2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

C28H25FN2O5 — CID 10206535

IUPAC2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C28H25FN2O5/c1-17-12-23-19(13-27(32)33)4-3-5-24(23)31(17)28(34)18-6-9-21(10-7-18)35-16-22-15-30(2)25-11-8-20(29)14-26(25)36-22/h3-12,14,22H,13,15-16H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyOOSKJUCSXNQQLG-QFIPXVFZSA-N
MW488.52 g/mol
LogP4.68
Rot. Bonds6

About 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (PubChem CID 10206535) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
PubChem CID10206535
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C28H25FN2O5/c1-17-12-23-19(13-27(32)33)4-3-5-24(23)31(17)28(34)18-6-9-21(10-7-18)35-16-22-15-30(2)25-11-8-20(29)14-26(25)36-22/h3-12,14,22H,13,15-16H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyOOSKJUCSXNQQLG-QFIPXVFZSA-N
XLogP4.68
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (CID 10206535) is 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1.
What is the InChIKey of 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The InChIKey is OOSKJUCSXNQQLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-17-12-23-19(13-27(32)33)4-3-5-24(23)31(17)28(34)18-6-9-21(10-7-18)35-16-22-15-30(2)25-11-8-20(29)14-26(25)36-22/h3-12,14,22H,13,15-16H2,1-2H3,(H,32,33)/t22-/m0/s1.
What are the key properties of 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid has a molecular weight of 488.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is sourced from PubChem (CID 10206535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).