3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one

C21H21FN2O2 — CID 155881734

IUPAC3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one
SMILESCOc1cc2c3c(c1)C(Nc1ccc(F)cc1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C21H21FN2O2/c1-12-11-21(2,3)24-19-16(12)9-15(26-4)10-17(19)18(20(24)25)23-14-7-5-13(22)6-8-14/h5-11,18,23H,1-4H3
InChIKeyGXGOSODDSJQKAO-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.53
Rot. Bonds3

About 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one

3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one (PubChem CID 155881734) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one
PubChem CID155881734
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one
SMILESCOc1cc2c3c(c1)C(Nc1ccc(F)cc1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C21H21FN2O2/c1-12-11-21(2,3)24-19-16(12)9-15(26-4)10-17(19)18(20(24)25)23-14-7-5-13(22)6-8-14/h5-11,18,23H,1-4H3
InChIKeyGXGOSODDSJQKAO-UHFFFAOYSA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one?
The IUPAC name of 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one (CID 155881734) is 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one.
What is the SMILES notation for 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one?
The canonical SMILES for 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one is COc1cc2c3c(c1)C(Nc1ccc(F)cc1)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one?
The InChIKey is GXGOSODDSJQKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-12-11-21(2,3)24-19-16(12)9-15(26-4)10-17(19)18(20(24)25)23-14-7-5-13(22)6-8-14/h5-11,18,23H,1-4H3.
What are the key properties of 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one?
3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one has a molecular weight of 352.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one is sourced from PubChem (CID 155881734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).