6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile

C25H19FN2O — CID 123751405

IUPAC6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile
SMILESCCc1c(C)cc2cc(C#N)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C25H19FN2O/c1-3-18-14(2)10-16-11-17(13-27)21(26)12-20(16)24(18)19-4-5-22-23-15(7-9-29-22)6-8-28-25(19)23/h4-6,8,10-12H,3,7,9H2,1-2H3
InChIKeyIMTGWVKVROZGAI-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.87
Rot. Bonds2

About 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile

6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile (PubChem CID 123751405) has the molecular formula C25H19FN2O and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile
PubChem CID123751405
Molecular FormulaC25H19FN2O
Molecular Weight382.44 g/mol
Exact Mass382.15
IUPAC Name6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile
SMILESCCc1c(C)cc2cc(C#N)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C25H19FN2O/c1-3-18-14(2)10-16-11-17(13-27)21(26)12-20(16)24(18)19-4-5-22-23-15(7-9-29-22)6-8-28-25(19)23/h4-6,8,10-12H,3,7,9H2,1-2H3
InChIKeyIMTGWVKVROZGAI-UHFFFAOYSA-N
XLogP5.87
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile?
The IUPAC name of 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile (CID 123751405) is 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile.
What is the SMILES notation for 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile?
The canonical SMILES for 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile is CCc1c(C)cc2cc(C#N)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile?
The InChIKey is IMTGWVKVROZGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O/c1-3-18-14(2)10-16-11-17(13-27)21(26)12-20(16)24(18)19-4-5-22-23-15(7-9-29-22)6-8-28-25(19)23/h4-6,8,10-12H,3,7,9H2,1-2H3.
What are the key properties of 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile?
6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile has a molecular weight of 382.44 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-fluoro-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalene-2-carbonitrile is sourced from PubChem (CID 123751405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).