tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate

C23H32FN3O5 — CID 156505603

IUPACtert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C23H32FN3O5/c1-22(2,3)32-20(29)14-23(31)9-4-11-27(12-10-23)18-7-5-15(13-16(18)24)25-17-6-8-19(28)26-21(17)30/h5,7,13,17,25,31H,4,6,8-12,14H2,1-3H3,(H,26,28,30)
InChIKeyLWRVZYMRFZYJRV-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate

tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate (PubChem CID 156505603) has the molecular formula C23H32FN3O5 and a molecular weight of 449.52 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate
PubChem CID156505603
Molecular FormulaC23H32FN3O5
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Nametert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C23H32FN3O5/c1-22(2,3)32-20(29)14-23(31)9-4-11-27(12-10-23)18-7-5-15(13-16(18)24)25-17-6-8-19(28)26-21(17)30/h5,7,13,17,25,31H,4,6,8-12,14H2,1-3H3,(H,26,28,30)
InChIKeyLWRVZYMRFZYJRV-UHFFFAOYSA-N
XLogP2.50
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate (CID 156505603) is tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate?
The InChIKey is LWRVZYMRFZYJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O5/c1-22(2,3)32-20(29)14-23(31)9-4-11-27(12-10-23)18-7-5-15(13-16(18)24)25-17-6-8-19(28)26-21(17)30/h5,7,13,17,25,31H,4,6,8-12,14H2,1-3H3,(H,26,28,30).
What are the key properties of tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate?
tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate has a molecular weight of 449.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate is sourced from PubChem (CID 156505603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).