(2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C39H28F5N3O5 — CID 177291756

IUPAC(2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOc6ccccc65)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C39H28F5N3O5/c1-46-30-13-3-2-9-26(30)35(39(42,43)44)33(37(46)49)25-12-7-10-23-21(8-6-11-24(23)25)18-29(38(50)51)45-36(48)34-27(40)19-22(20-28(34)41)47-16-17-52-32-15-5-4-14-31(32)47/h2-15,19-20,29H,16-18H2,1H3,(H,45,48)(H,50,51)/t29-/m0/s1
InChIKeyZBPVPXFLDPRELY-LJAQVGFWSA-N
MW713.66 g/mol
LogP7.61
Rot. Bonds7

About (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177291756) has the molecular formula C39H28F5N3O5 and a molecular weight of 713.66 g/mol. Its IUPAC name is (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID177291756
Molecular FormulaC39H28F5N3O5
Molecular Weight713.66 g/mol
Exact Mass713.19
IUPAC Name(2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOc6ccccc65)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C39H28F5N3O5/c1-46-30-13-3-2-9-26(30)35(39(42,43)44)33(37(46)49)25-12-7-10-23-21(8-6-11-24(23)25)18-29(38(50)51)45-36(48)34-27(40)19-22(20-28(34)41)47-16-17-52-32-15-5-4-14-31(32)47/h2-15,19-20,29H,16-18H2,1H3,(H,45,48)(H,50,51)/t29-/m0/s1
InChIKeyZBPVPXFLDPRELY-LJAQVGFWSA-N
XLogP7.61
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.66
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177291756) is (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOc6ccccc65)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is ZBPVPXFLDPRELY-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H28F5N3O5/c1-46-30-13-3-2-9-26(30)35(39(42,43)44)33(37(46)49)25-12-7-10-23-21(8-6-11-24(23)25)18-29(38(50)51)45-36(48)34-27(40)19-22(20-28(34)41)47-16-17-52-32-15-5-4-14-31(32)47/h2-15,19-20,29H,16-18H2,1H3,(H,45,48)(H,50,51)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 713.66 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).