(3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid

C30H38F3N5O6 — CID 146423534

IUPAC(3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)O)ccc2C)Cc2nc(C)ccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O4.C2HF3O2/c1-7-23-15-33(16-24-25(37-23)11-9-19(3)29-24)13-21-12-20(10-8-18(21)2)26(28(4,5)27(34)35)36-17-22-14-32(6)31-30-22;3-2(4,5)1(6)7/h8-12,14,23,26H,7,13,15-17H2,1-6H3,(H,34,35);(H,6,7)/t23-,26-;/m1./s1
InChIKeyGCGAEJFCJIRHJR-MIPPOABVSA-N
MW621.66 g/mol
LogP5.00
Rot. Bonds9

About (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid

(3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146423534) has the molecular formula C30H38F3N5O6 and a molecular weight of 621.66 g/mol. Its IUPAC name is (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146423534
Molecular FormulaC30H38F3N5O6
Molecular Weight621.66 g/mol
Exact Mass621.28
IUPAC Name(3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)O)ccc2C)Cc2nc(C)ccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O4.C2HF3O2/c1-7-23-15-33(16-24-25(37-23)11-9-19(3)29-24)13-21-12-20(10-8-18(21)2)26(28(4,5)27(34)35)36-17-22-14-32(6)31-30-22;3-2(4,5)1(6)7/h8-12,14,23,26H,7,13,15-17H2,1-6H3,(H,34,35);(H,6,7)/t23-,26-;/m1./s1
InChIKeyGCGAEJFCJIRHJR-MIPPOABVSA-N
XLogP5.00
TPSA139.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10144731, Example 150
CID 118170323
US10144731, Example 153
CID 118170599
methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]triazol-1-yl]-2-methylpropanoate
CID 52932102
2-(4-tert-butylphenyl)-N-[(R)-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]acetamide
CID 52932103
2-(4-tert-butylphenyl)-N-[(R)-[1-(2-hydroxyethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]acetamide
CID 52932157
(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255268
Methyl 2-[4-[[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate
CID 68156239
methyl 2-(4-{(S)-{[(4-tert-butylphenyl)-acetyl]amino}[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}-1H-1,2,3-triazol-1-yl)-2-methylpropanoate
CID 68156240
2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]butanoic acid
CID 68156353
2-[4-[[[2-(4-Tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]butanoic acid
CID 68156354
2-[4-[(S)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]butanoic acid
CID 68156355
2-(4-tert-butylphenyl)-N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
CID 68156646

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid (CID 146423534) is (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid is CC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)O)ccc2C)Cc2nc(C)ccc2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GCGAEJFCJIRHJR-MIPPOABVSA-N. The full InChI is InChI=1S/C28H37N5O4.C2HF3O2/c1-7-23-15-33(16-24-25(37-23)11-9-19(3)29-24)13-21-12-20(10-8-18(21)2)26(28(4,5)27(34)35)36-17-22-14-32(6)31-30-22;3-2(4,5)1(6)7/h8-12,14,23,26H,7,13,15-17H2,1-6H3,(H,34,35);(H,6,7)/t23-,26-;/m1./s1.
What are the key properties of (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid?
(3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 621.66 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146423534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).