N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide

C33H37FN6O5 — CID 56648379

IUPACN-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide
SMILESNCCOCCOCCOCCn1nnc2c1-c1ccccc1N(C(=O)CCNC(=O)c1ccc(F)cc1)Cc1ccccc1-2
InChIInChI=1S/C33H37FN6O5/c34-26-11-9-24(10-12-26)33(42)36-15-13-30(41)39-23-25-5-1-2-6-27(25)31-32(28-7-3-4-8-29(28)39)40(38-37-31)16-18-44-20-22-45-21-19-43-17-14-35/h1-12H,13-23,35H2,(H,36,42)
InChIKeyARTLIXIEHRBSFU-UHFFFAOYSA-N
MW616.69 g/mol
LogP3.43
Rot. Bonds15

About N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide

N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide (PubChem CID 56648379) has the molecular formula C33H37FN6O5 and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide
PubChem CID56648379
Molecular FormulaC33H37FN6O5
Molecular Weight616.69 g/mol
Exact Mass616.28
IUPAC NameN-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide
SMILESNCCOCCOCCOCCn1nnc2c1-c1ccccc1N(C(=O)CCNC(=O)c1ccc(F)cc1)Cc1ccccc1-2
InChIInChI=1S/C33H37FN6O5/c34-26-11-9-24(10-12-26)33(42)36-15-13-30(41)39-23-25-5-1-2-6-27(25)31-32(28-7-3-4-8-29(28)39)40(38-37-31)16-18-44-20-22-45-21-19-43-17-14-35/h1-12H,13-23,35H2,(H,36,42)
InChIKeyARTLIXIEHRBSFU-UHFFFAOYSA-N
XLogP3.43
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide (CID 56648379) is N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide is NCCOCCOCCOCCn1nnc2c1-c1ccccc1N(C(=O)CCNC(=O)c1ccc(F)cc1)Cc1ccccc1-2.
What is the InChIKey of N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide?
The InChIKey is ARTLIXIEHRBSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5/c34-26-11-9-24(10-12-26)33(42)36-15-13-30(41)39-23-25-5-1-2-6-27(25)31-32(28-7-3-4-8-29(28)39)40(38-37-31)16-18-44-20-22-45-21-19-43-17-14-35/h1-12H,13-23,35H2,(H,36,42).
What are the key properties of N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide?
N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide has a molecular weight of 616.69 g/mol, XLogP of 3.43, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-4-fluorobenzamide is sourced from PubChem (CID 56648379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).