7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride

C25H20ClFN4O2 — CID 5330702

IUPAC7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride
SMILESCNCC1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O.Cl
InChIInChI=1S/C25H19FN4O2.ClH/c1-27-9-11-7-12-3-2-4-15-18-20-19(24(31)29-25(20)32)17-14-6-5-13(26)8-16(14)28-21(17)23(18)30(10-11)22(12)15;/h2-6,8,11,27-28H,7,9-10H2,1H3,(H,29,31,32);1H
InChIKeyXEKDDEDKBSTPLA-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.27
Rot. Bonds2

About 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride

7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride (PubChem CID 5330702) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride.

Molecular Properties

Compound Name7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride
PubChem CID5330702
Molecular FormulaC25H20ClFN4O2
Molecular Weight462.91 g/mol
Exact Mass462.13
IUPAC Name7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride
SMILESCNCC1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O.Cl
InChIInChI=1S/C25H19FN4O2.ClH/c1-27-9-11-7-12-3-2-4-15-18-20-19(24(31)29-25(20)32)17-14-6-5-13(26)8-16(14)28-21(17)23(18)30(10-11)22(12)15;/h2-6,8,11,27-28H,7,9-10H2,1H3,(H,29,31,32);1H
InChIKeyXEKDDEDKBSTPLA-UHFFFAOYSA-N
XLogP4.27
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride?
The IUPAC name of 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride (CID 5330702) is 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride.
What is the SMILES notation for 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride?
The canonical SMILES for 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride is CNCC1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O.Cl.
What is the InChIKey of 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride?
The InChIKey is XEKDDEDKBSTPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2.ClH/c1-27-9-11-7-12-3-2-4-15-18-20-19(24(31)29-25(20)32)17-14-6-5-13(26)8-16(14)28-21(17)23(18)30(10-11)22(12)15;/h2-6,8,11,27-28H,7,9-10H2,1H3,(H,29,31,32);1H.
What are the key properties of 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride?
7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride has a molecular weight of 462.91 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride is sourced from PubChem (CID 5330702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).