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

C27H27FN2O5 — CID 66782362

IUPAC2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid
SMILESCc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)c(C)c2F)cc1CC(=O)O
InChIInChI=1S/C27H27FN2O5/c1-16-8-9-19(12-18(16)13-25(31)32)29-27(33)21-10-11-23(17(2)26(21)28)34-15-20-14-30(3)22-6-4-5-7-24(22)35-20/h4-12,20H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyYQWTZZBTWKDQCG-FQEVSTJZSA-N
MW478.52 g/mol
LogP4.60
Rot. Bonds7

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

2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid (PubChem CID 66782362) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid
PubChem CID66782362
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid
SMILESCc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)c(C)c2F)cc1CC(=O)O
InChIInChI=1S/C27H27FN2O5/c1-16-8-9-19(12-18(16)13-25(31)32)29-27(33)21-10-11-23(17(2)26(21)28)34-15-20-14-30(3)22-6-4-5-7-24(22)35-20/h4-12,20H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyYQWTZZBTWKDQCG-FQEVSTJZSA-N
XLogP4.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid (CID 66782362) is 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid is Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)c(C)c2F)cc1CC(=O)O.
What is the InChIKey of 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid?
The InChIKey is YQWTZZBTWKDQCG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-16-8-9-19(12-18(16)13-25(31)32)29-27(33)21-10-11-23(17(2)26(21)28)34-15-20-14-30(3)22-6-4-5-7-24(22)35-20/h4-12,20H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t20-/m0/s1.
What are the key properties of 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid?
2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid has a molecular weight of 478.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-fluoro-3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]acetic acid is sourced from PubChem (CID 66782362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).