14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine

C19H19FN4O2 — CID 71732092

IUPAC14-fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine
SMILESCN1C2=C(CCCOC3=C(COC4=C(N=CC2=C4)N)C=C(C=C3)F)C=N1
InChIInChI=1S/C19H19FN4O2/c1-24-18-12(10-23-24)3-2-6-25-16-5-4-15(20)7-14(16)11-26-17-8-13(18)9-22-19(17)21/h4-5,7-10H,2-3,6,11H2,1H3,(H2,21,22)
InChIKeyLMZGMLCWYMKZIR-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.40
Rot. Bonds

About 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine

14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine (PubChem CID 71732092) has the molecular formula C19H19FN4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 14-fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine.

Molecular Properties

Compound Name14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine
PubChem CID71732092
Molecular FormulaC19H19FN4O2
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name14-fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine
SMILESCN1C2=C(CCCOC3=C(COC4=C(N=CC2=C4)N)C=C(C=C3)F)C=N1
InChIInChI=1S/C19H19FN4O2/c1-24-18-12(10-23-24)3-2-6-25-16-5-4-15(20)7-14(16)11-26-17-8-13(18)9-22-19(17)21/h4-5,7-10H,2-3,6,11H2,1H3,(H2,21,22)
InChIKeyLMZGMLCWYMKZIR-UHFFFAOYSA-N
XLogP2.40
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity471

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine?
The IUPAC name of 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine (CID 71732092) is 14-fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine.
What is the SMILES notation for 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine?
The canonical SMILES for 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine is CN1C2=C(CCCOC3=C(COC4=C(N=CC2=C4)N)C=C(C=C3)F)C=N1.
What is the InChIKey of 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine?
The InChIKey is LMZGMLCWYMKZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-24-18-12(10-23-24)3-2-6-25-16-5-4-15(20)7-14(16)11-26-17-8-13(18)9-22-19(17)21/h4-5,7-10H,2-3,6,11H2,1H3,(H2,21,22).
What are the key properties of 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine?
14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine has a molecular weight of 354.40 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine is sourced from PubChem (CID 71732092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).