CID 172733019

C25H21F3N2NaO7 — CID 172733019

IUPAC—
SMILESCC(CC(=O)O)C(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.[Na]
InChIInChI=1S/C25H21F3N2O7.Na/c1-13(8-21(31)32)23(34)36-12-16-11-30(24(35)37-16)15-7-6-14-9-20(29-22(33)18(14)10-15)17-4-2-3-5-19(17)25(26,27)28;/h2-7,9-10,13,16H,8,11-12H2,1H3,(H,29,33)(H,31,32);/t13?,16-;/m1./s1
InChIKeyIAYBFWVGAFZNCE-SJECBDQJSA-N
MW541.43 g/mol
LogP3.81
Rot. Bonds7

About CID 172733019

CID 172733019 (PubChem CID 172733019) has the molecular formula C25H21F3N2NaO7 and a molecular weight of 541.43 g/mol.

Molecular Properties

Compound NameCID 172733019
PubChem CID172733019
Molecular FormulaC25H21F3N2NaO7
Molecular Weight541.43 g/mol
Exact Mass541.12
IUPAC Name—
SMILESCC(CC(=O)O)C(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.[Na]
InChIInChI=1S/C25H21F3N2O7.Na/c1-13(8-21(31)32)23(34)36-12-16-11-30(24(35)37-16)15-7-6-14-9-20(29-22(33)18(14)10-15)17-4-2-3-5-19(17)25(26,27)28;/h2-7,9-10,13,16H,8,11-12H2,1H3,(H,29,33)(H,31,32);/t13?,16-;/m1./s1
InChIKeyIAYBFWVGAFZNCE-SJECBDQJSA-N
XLogP3.81
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 68683788
[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 4-amino-2-(2-aminoethyl)-4-oxobutanoate;hydrochloride
CID 68686460
[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride
CID 68683451
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-(dimethylamino)acetate;hydrochloride
CID 68682682
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate
CID 68684178
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate
CID 68682224
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
CID 90756941
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
CID 91499617
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate;hydrochloride
CID 68682223
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate;hydrochloride
CID 68684740
5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855766

Frequently Asked Questions

What is the IUPAC name of CID 172733019?
The IUPAC name of CID 172733019 (CID 172733019) is not available.
What is the SMILES notation for CID 172733019?
The canonical SMILES for CID 172733019 is CC(CC(=O)O)C(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.[Na].
What is the InChIKey of CID 172733019?
The InChIKey is IAYBFWVGAFZNCE-SJECBDQJSA-N. The full InChI is InChI=1S/C25H21F3N2O7.Na/c1-13(8-21(31)32)23(34)36-12-16-11-30(24(35)37-16)15-7-6-14-9-20(29-22(33)18(14)10-15)17-4-2-3-5-19(17)25(26,27)28;/h2-7,9-10,13,16H,8,11-12H2,1H3,(H,29,33)(H,31,32);/t13?,16-;/m1./s1.
What are the key properties of CID 172733019?
CID 172733019 has a molecular weight of 541.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172733019 is sourced from PubChem (CID 172733019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).