4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide

C20H27FN4O3 — CID 178047474

IUPAC4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESNCCC1CCN(C2=CC(F)=C(C(=O)NC3CCC(=O)NC3=O)C=CC2)CC1
InChIInChI=1S/C20H27FN4O3/c21-16-12-14(25-10-7-13(6-9-22)8-11-25)2-1-3-15(16)19(27)23-17-4-5-18(26)24-20(17)28/h1,3,12-13,17H,2,4-11,22H2,(H,23,27)(H,24,26,28)
InChIKeyVCVBKXRMKYNFMI-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.04
Rot. Bonds5

About 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide

4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 178047474) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID178047474
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESNCCC1CCN(C2=CC(F)=C(C(=O)NC3CCC(=O)NC3=O)C=CC2)CC1
InChIInChI=1S/C20H27FN4O3/c21-16-12-14(25-10-7-13(6-9-22)8-11-25)2-1-3-15(16)19(27)23-17-4-5-18(26)24-20(17)28/h1,3,12-13,17H,2,4-11,22H2,(H,23,27)(H,24,26,28)
InChIKeyVCVBKXRMKYNFMI-UHFFFAOYSA-N
XLogP1.04
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide (CID 178047474) is 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide is NCCC1CCN(C2=CC(F)=C(C(=O)NC3CCC(=O)NC3=O)C=CC2)CC1.
What is the InChIKey of 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is VCVBKXRMKYNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3/c21-16-12-14(25-10-7-13(6-9-22)8-11-25)2-1-3-15(16)19(27)23-17-4-5-18(26)24-20(17)28/h1,3,12-13,17H,2,4-11,22H2,(H,23,27)(H,24,26,28).
What are the key properties of 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide?
4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-fluorocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 178047474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).