ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

C26H23ClF4N4O4 — CID 163661832

IUPACethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2Cl)c2cc(C#N)ccc2-n2c1nnc2C(F)(CC)C(F)(F)F
InChIInChI=1S/C26H23ClF4N4O4/c1-4-25(28,26(29,30)31)24-34-33-23-19(12-20(36)38-5-2)39-22(15-7-6-8-18(37-3)21(15)27)16-11-14(13-32)9-10-17(16)35(23)24/h6-11,19,22H,4-5,12H2,1-3H3/t19-,22-,25?/m1/s1
InChIKeyIVBYRNPKAPBGNE-YMAISKEGSA-N
MW566.94 g/mol
LogP6.05
Rot. Bonds7

About ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate

ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (PubChem CID 163661832) has the molecular formula C26H23ClF4N4O4 and a molecular weight of 566.94 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
PubChem CID163661832
Molecular FormulaC26H23ClF4N4O4
Molecular Weight566.94 g/mol
Exact Mass566.13
IUPAC Nameethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2Cl)c2cc(C#N)ccc2-n2c1nnc2C(F)(CC)C(F)(F)F
InChIInChI=1S/C26H23ClF4N4O4/c1-4-25(28,26(29,30)31)24-34-33-23-19(12-20(36)38-5-2)39-22(15-7-6-8-18(37-3)21(15)27)16-11-14(13-32)9-10-17(16)35(23)24/h6-11,19,22H,4-5,12H2,1-3H3/t19-,22-,25?/m1/s1
InChIKeyIVBYRNPKAPBGNE-YMAISKEGSA-N
XLogP6.05
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.94
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate (CID 163661832) is ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2Cl)c2cc(C#N)ccc2-n2c1nnc2C(F)(CC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?
The InChIKey is IVBYRNPKAPBGNE-YMAISKEGSA-N. The full InChI is InChI=1S/C26H23ClF4N4O4/c1-4-25(28,26(29,30)31)24-34-33-23-19(12-20(36)38-5-2)39-22(15-7-6-8-18(37-3)21(15)27)16-11-14(13-32)9-10-17(16)35(23)24/h6-11,19,22H,4-5,12H2,1-3H3/t19-,22-,25?/m1/s1.
What are the key properties of ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate?
ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate has a molecular weight of 566.94 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-cyano-1-(1,1,1,2-tetrafluorobutan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate is sourced from PubChem (CID 163661832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).