15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine

C20H21FN4O2 — CID 71732097

IUPAC15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine
SMILESCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCCC2
InChIInChI=1S/C20H21FN4O2/c1-25-19-13(11-24-25)4-2-3-7-26-17-6-5-16(21)8-15(17)12-27-18-9-14(19)10-23-20(18)22/h5-6,8-11H,2-4,7,12H2,1H3,(H2,22,23)
InChIKeyXZDITQKBHNRUDE-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.50
Rot. Bonds

About 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine

15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine (PubChem CID 71732097) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine.

Molecular Properties

Compound Name15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine
PubChem CID71732097
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine
SMILESCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCCC2
InChIInChI=1S/C20H21FN4O2/c1-25-19-13(11-24-25)4-2-3-7-26-17-6-5-16(21)8-15(17)12-27-18-9-14(19)10-23-20(18)22/h5-6,8-11H,2-4,7,12H2,1H3,(H2,22,23)
InChIKeyXZDITQKBHNRUDE-UHFFFAOYSA-N
XLogP3.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.50
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 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine?
The IUPAC name of 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine (CID 71732097) is 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine.
What is the SMILES notation for 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine?
The canonical SMILES for 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine is Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCCC2.
What is the InChIKey of 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine?
The InChIKey is XZDITQKBHNRUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-25-19-13(11-24-25)4-2-3-7-26-17-6-5-16(21)8-15(17)12-27-18-9-14(19)10-23-20(18)22/h5-6,8-11H,2-4,7,12H2,1H3,(H2,22,23).
What are the key properties of 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine?
15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine has a molecular weight of 368.41 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine is sourced from PubChem (CID 71732097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).