10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene

C17H19FN6O — CID 136932894

IUPAC10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene
SMILESFCCN1CCNc2ccc3ncc(n3n2)-c2cc(ccn2)OCC1
InChIInChI=1S/C17H19FN6O/c18-4-7-23-8-6-20-16-1-2-17-21-12-15(24(17)22-16)14-11-13(3-5-19-14)25-10-9-23/h1-3,5,11-12H,4,6-10H2,(H,20,22)
InChIKeyJBVHMNZTWSDRMR-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.87
Rot. Bonds2

About 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene

10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene (PubChem CID 136932894) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene.

Molecular Properties

Compound Name10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene
PubChem CID136932894
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene
SMILESFCCN1CCNc2ccc3ncc(n3n2)-c2cc(ccn2)OCC1
InChIInChI=1S/C17H19FN6O/c18-4-7-23-8-6-20-16-1-2-17-21-12-15(24(17)22-16)14-11-13(3-5-19-14)25-10-9-23/h1-3,5,11-12H,4,6-10H2,(H,20,22)
InChIKeyJBVHMNZTWSDRMR-UHFFFAOYSA-N
XLogP1.87
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene?
The IUPAC name of 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene (CID 136932894) is 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene.
What is the SMILES notation for 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene?
The canonical SMILES for 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene is FCCN1CCNc2ccc3ncc(n3n2)-c2cc(ccn2)OCC1.
What is the InChIKey of 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene?
The InChIKey is JBVHMNZTWSDRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O/c18-4-7-23-8-6-20-16-1-2-17-21-12-15(24(17)22-16)14-11-13(3-5-19-14)25-10-9-23/h1-3,5,11-12H,4,6-10H2,(H,20,22).
What are the key properties of 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene?
10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene has a molecular weight of 342.38 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-fluoroethyl)-7-oxa-3,10,13,18,20,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2,4,6(22),14(21),15,17-heptaene is sourced from PubChem (CID 136932894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).