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

C25H22ClFN2O5 — CID 56668529

IUPAC2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)Nc3ccc(F)c(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C25H22ClFN2O5/c1-29-13-18(34-23-5-3-2-4-22(23)29)14-33-17-7-8-19(20(26)12-17)25(32)28-16-6-9-21(27)15(10-16)11-24(30)31/h2-10,12,18H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t18-/m0/s1
InChIKeyINJUIJYGLDYSDZ-SFHVURJKSA-N
MW484.91 g/mol
LogP4.63
Rot. Bonds7

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

2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid (PubChem CID 56668529) has the molecular formula C25H22ClFN2O5 and a molecular weight of 484.91 g/mol. Its IUPAC name is 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
PubChem CID56668529
Molecular FormulaC25H22ClFN2O5
Molecular Weight484.91 g/mol
Exact Mass484.12
IUPAC Name2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)Nc3ccc(F)c(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
InChIInChI=1S/C25H22ClFN2O5/c1-29-13-18(34-23-5-3-2-4-22(23)29)14-33-17-7-8-19(20(26)12-17)25(32)28-16-6-9-21(27)15(10-16)11-24(30)31/h2-10,12,18H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t18-/m0/s1
InChIKeyINJUIJYGLDYSDZ-SFHVURJKSA-N
XLogP4.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid (CID 56668529) is 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid is CN1C[C@@H](COc2ccc(C(=O)Nc3ccc(F)c(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21.
What is the InChIKey of 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid?
The InChIKey is INJUIJYGLDYSDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22ClFN2O5/c1-29-13-18(34-23-5-3-2-4-22(23)29)14-33-17-7-8-19(20(26)12-17)25(32)28-16-6-9-21(27)15(10-16)11-24(30)31/h2-10,12,18H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t18-/m0/s1.
What are the key properties of 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid?
2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid has a molecular weight of 484.91 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 56668529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).