(12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine

C18H17FN4O2 — CID 164775517

IUPAC(12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine
SMILES[H]/N=C/n1c2c(cc(C=C)/c1=N\[H])OC[C@H]1COc3ccc(F)c(c31)CN2
InChIInChI=1S/C18H17FN4O2/c1-2-10-5-15-18(23(9-20)17(10)21)22-6-12-13(19)3-4-14-16(12)11(7-24-14)8-25-15/h2-5,9,11,20-22H,1,6-8H2/b20-9+,21-17+/t11-/m1/s1
InChIKeyURNDUWKACHCEOP-VOPYQYEISA-N
MW340.36 g/mol
LogP2.69
Rot. Bonds2

About (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine

(12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine (PubChem CID 164775517) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine.

Molecular Properties

Compound Name(12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine
PubChem CID164775517
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine
SMILES[H]/N=C/n1c2c(cc(C=C)/c1=N\[H])OC[C@H]1COc3ccc(F)c(c31)CN2
InChIInChI=1S/C18H17FN4O2/c1-2-10-5-15-18(23(9-20)17(10)21)22-6-12-13(19)3-4-14-16(12)11(7-24-14)8-25-15/h2-5,9,11,20-22H,1,6-8H2/b20-9+,21-17+/t11-/m1/s1
InChIKeyURNDUWKACHCEOP-VOPYQYEISA-N
XLogP2.69
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine?
The IUPAC name of (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine (CID 164775517) is (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine.
What is the SMILES notation for (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine?
The canonical SMILES for (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine is [H]/N=C/n1c2c(cc(C=C)/c1=N\[H])OC[C@H]1COc3ccc(F)c(c31)CN2.
What is the InChIKey of (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine?
The InChIKey is URNDUWKACHCEOP-VOPYQYEISA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-2-10-5-15-18(23(9-20)17(10)21)22-6-12-13(19)3-4-14-16(12)11(7-24-14)8-25-15/h2-5,9,11,20-22H,1,6-8H2/b20-9+,21-17+/t11-/m1/s1.
What are the key properties of (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine?
(12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine has a molecular weight of 340.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine is sourced from PubChem (CID 164775517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).