(6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one

C30H30FN7O — CID 153373542

IUPAC(6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
SMILES[H]/N=c1\c(=C(/NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1C1(C)CCC[C@H]1N=2
InChIInChI=1S/C30H30FN7O/c1-30-17-7-11-23(30)36-29-37(2)28(39)25(26(32)38(29)30)27(34-21-8-4-3-5-9-21)33-18-19-13-15-20(16-14-19)22-10-6-12-24(31)35-22/h3-6,8-10,12-16,23,32-34H,7,11,17-18H2,1-2H3/b27-25-,32-26+/t23-,30?/m1/s1
InChIKeyMFPIWJUCCYKWQT-ZVSGIYJPSA-N
MW523.62 g/mol
LogP2.74
Rot. Bonds6

About (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one

(6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one (PubChem CID 153373542) has the molecular formula C30H30FN7O and a molecular weight of 523.62 g/mol. Its IUPAC name is (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one.

Molecular Properties

Compound Name(6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
PubChem CID153373542
Molecular FormulaC30H30FN7O
Molecular Weight523.62 g/mol
Exact Mass523.25
IUPAC Name(6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
SMILES[H]/N=c1\c(=C(/NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1C1(C)CCC[C@H]1N=2
InChIInChI=1S/C30H30FN7O/c1-30-17-7-11-23(30)36-29-37(2)28(39)25(26(32)38(29)30)27(34-21-8-4-3-5-9-21)33-18-19-13-15-20(16-14-19)22-10-6-12-24(31)35-22/h3-6,8-10,12-16,23,32-34H,7,11,17-18H2,1-2H3/b27-25-,32-26+/t23-,30?/m1/s1
InChIKeyMFPIWJUCCYKWQT-ZVSGIYJPSA-N
XLogP2.74
TPSA100.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
The IUPAC name of (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one (CID 153373542) is (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one.
What is the SMILES notation for (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
The canonical SMILES for (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one is [H]/N=c1\c(=C(/NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1C1(C)CCC[C@H]1N=2.
What is the InChIKey of (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
The InChIKey is MFPIWJUCCYKWQT-ZVSGIYJPSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-30-17-7-11-23(30)36-29-37(2)28(39)25(26(32)38(29)30)27(34-21-8-4-3-5-9-21)33-18-19-13-15-20(16-14-19)22-10-6-12-24(31)35-22/h3-6,8-10,12-16,23,32-34H,7,11,17-18H2,1-2H3/b27-25-,32-26+/t23-,30?/m1/s1.
What are the key properties of (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
(6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one has a molecular weight of 523.62 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-2,9-dimethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one is sourced from PubChem (CID 153373542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).