2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid

C19H24FN3O5 — CID 156505842

IUPAC2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C19H24FN3O5/c20-13-10-12(21-14-3-5-16(24)22-18(14)27)2-4-15(13)23-8-1-6-19(28,7-9-23)11-17(25)26/h2,4,10,14,21,28H,1,3,5-9,11H2,(H,25,26)(H,22,24,27)
InChIKeyVORFQNIGEKBIFJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.24
Rot. Bonds5

About 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid

2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid (PubChem CID 156505842) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid
PubChem CID156505842
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Name2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C19H24FN3O5/c20-13-10-12(21-14-3-5-16(24)22-18(14)27)2-4-15(13)23-8-1-6-19(28,7-9-23)11-17(25)26/h2,4,10,14,21,28H,1,3,5-9,11H2,(H,25,26)(H,22,24,27)
InChIKeyVORFQNIGEKBIFJ-UHFFFAOYSA-N
XLogP1.24
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid (CID 156505842) is 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid is O=C(O)CC1(O)CCCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid?
The InChIKey is VORFQNIGEKBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5/c20-13-10-12(21-14-3-5-16(24)22-18(14)27)2-4-15(13)23-8-1-6-19(28,7-9-23)11-17(25)26/h2,4,10,14,21,28H,1,3,5-9,11H2,(H,25,26)(H,22,24,27).
What are the key properties of 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid?
2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid has a molecular weight of 393.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetic acid is sourced from PubChem (CID 156505842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).