3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile

C24H16FN3O2 — CID 25216913

IUPAC3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(C#N)ccc1F
InChIInChI=1S/C24H16FN3O2/c1-2-14-6-8-20-18(11-14)21-17-4-3-9-27-23(17)30-24(29)22(21)28(20)13-16-10-15(12-26)5-7-19(16)25/h3-11H,2,13H2,1H3
InChIKeyMGFDIMJDHAADRF-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.92
Rot. Bonds3

About 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile

3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile (PubChem CID 25216913) has the molecular formula C24H16FN3O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile
PubChem CID25216913
Molecular FormulaC24H16FN3O2
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(C#N)ccc1F
InChIInChI=1S/C24H16FN3O2/c1-2-14-6-8-20-18(11-14)21-17-4-3-9-27-23(17)30-24(29)22(21)28(20)13-16-10-15(12-26)5-7-19(16)25/h3-11H,2,13H2,1H3
InChIKeyMGFDIMJDHAADRF-UHFFFAOYSA-N
XLogP4.92
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile (CID 25216913) is 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile is CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is MGFDIMJDHAADRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O2/c1-2-14-6-8-20-18(11-14)21-17-4-3-9-27-23(17)30-24(29)22(21)28(20)13-16-10-15(12-26)5-7-19(16)25/h3-11H,2,13H2,1H3.
What are the key properties of 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile?
3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 397.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 25216913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).