2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

C28H27Cl3F2N4O5 — CID 25061417

IUPAC2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)Cl)n3-c3ccc(Cl)cc32)c1Cl
InChIInChI=1S/C28H27Cl3F2N4O5/c1-2-41-20-5-3-4-17(24(20)30)25-18-13-16(29)6-7-19(18)37-26(34-35-27(37)28(31,32)33)21(42-25)14-22(38)36-10-8-15(9-11-36)12-23(39)40/h3-7,13,15,21,25H,2,8-12,14H2,1H3,(H,39,40)/t21-,25-/m1/s1
InChIKeyPVKDVMPYEXDWDS-PXDATVDWSA-N
MW643.90 g/mol
LogP6.53
Rot. Bonds8

About 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 25061417) has the molecular formula C28H27Cl3F2N4O5 and a molecular weight of 643.90 g/mol. Its IUPAC name is 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
PubChem CID25061417
Molecular FormulaC28H27Cl3F2N4O5
Molecular Weight643.90 g/mol
Exact Mass642.10
IUPAC Name2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)Cl)n3-c3ccc(Cl)cc32)c1Cl
InChIInChI=1S/C28H27Cl3F2N4O5/c1-2-41-20-5-3-4-17(24(20)30)25-18-13-16(29)6-7-19(18)37-26(34-35-27(37)28(31,32)33)21(42-25)14-22(38)36-10-8-15(9-11-36)12-23(39)40/h3-7,13,15,21,25H,2,8-12,14H2,1H3,(H,39,40)/t21-,25-/m1/s1
InChIKeyPVKDVMPYEXDWDS-PXDATVDWSA-N
XLogP6.53
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.90
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid (CID 25061417) is 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid is CCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)Cl)n3-c3ccc(Cl)cc32)c1Cl.
What is the InChIKey of 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is PVKDVMPYEXDWDS-PXDATVDWSA-N. The full InChI is InChI=1S/C28H27Cl3F2N4O5/c1-2-41-20-5-3-4-17(24(20)30)25-18-13-16(29)6-7-19(18)37-26(34-35-27(37)28(31,32)33)21(42-25)14-22(38)36-10-8-15(9-11-36)12-23(39)40/h3-7,13,15,21,25H,2,8-12,14H2,1H3,(H,39,40)/t21-,25-/m1/s1.
What are the key properties of 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 643.90 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25061417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).