2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C19H17FN2O — CID 154675798

IUPAC2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIInChI=1S/C19H17FN2O/c1-2-11-3-5-12(6-4-11)18-14-7-8-21-19(23)15-9-13(20)10-16(22-18)17(14)15/h3-6,9-10,22H,2,7-8H2,1H3,(H,21,23)
InChIKeyMKNVVGPIVLKFMT-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.82
Rot. Bonds2

About 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 154675798) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID154675798
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIInChI=1S/C19H17FN2O/c1-2-11-3-5-12(6-4-11)18-14-7-8-21-19(23)15-9-13(20)10-16(22-18)17(14)15/h3-6,9-10,22H,2,7-8H2,1H3,(H,21,23)
InChIKeyMKNVVGPIVLKFMT-UHFFFAOYSA-N
XLogP3.82
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 154675798) is 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is MKNVVGPIVLKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-2-11-3-5-12(6-4-11)18-14-7-8-21-19(23)15-9-13(20)10-16(22-18)17(14)15/h3-6,9-10,22H,2,7-8H2,1H3,(H,21,23).
What are the key properties of 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 308.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 154675798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).