14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

C21H20F2N4O5 — CID 162763917

IUPAC14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1CCC(O)CC1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4
InChIInChI=1S/C21H20F2N4O5/c22-21(23)31-16-10-14-15(11-17(16)32-21)25-18-13(2-1-6-27(18)20(14)30)19(29)24-5-9-26-7-3-12(28)4-8-26/h1-2,6,10-12,28H,3-5,7-9H2,(H,24,29)
InChIKeyUAFZXAAJMOELHG-UHFFFAOYSA-N
MW446.41 g/mol
LogP1.36
Rot. Bonds4

About 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (PubChem CID 162763917) has the molecular formula C21H20F2N4O5 and a molecular weight of 446.41 g/mol. Its IUPAC name is 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.

Molecular Properties

Compound Name14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
PubChem CID162763917
Molecular FormulaC21H20F2N4O5
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Name14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1CCC(O)CC1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4
InChIInChI=1S/C21H20F2N4O5/c22-21(23)31-16-10-14-15(11-17(16)32-21)25-18-13(2-1-6-27(18)20(14)30)19(29)24-5-9-26-7-3-12(28)4-8-26/h1-2,6,10-12,28H,3-5,7-9H2,(H,24,29)
InChIKeyUAFZXAAJMOELHG-UHFFFAOYSA-N
XLogP1.36
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The IUPAC name of 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (CID 162763917) is 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.
What is the SMILES notation for 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The canonical SMILES for 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is O=C(NCCN1CCC(O)CC1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4.
What is the InChIKey of 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The InChIKey is UAFZXAAJMOELHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O5/c22-21(23)31-16-10-14-15(11-17(16)32-21)25-18-13(2-1-6-27(18)20(14)30)19(29)24-5-9-26-7-3-12(28)4-8-26/h1-2,6,10-12,28H,3-5,7-9H2,(H,24,29).
What are the key properties of 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide has a molecular weight of 446.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is sourced from PubChem (CID 162763917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).