N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide

C30H34FN5O2 — CID 118910850

IUPACN'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1cc(-c2cc(F)cc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C)cn(C)c1=O
InChIInChI=1S/C30H34FN5O2/c1-17(2)9-27(32)33-23-10-20(16-34(6)28(23)37)22-12-21(31)13-24(18(22)3)36-8-7-35-25(29(36)38)11-19-14-30(4,5)15-26(19)35/h9-13,16H,7-8,14-15H2,1-6H3,(H2,32,33)
InChIKeyIVHLWMLFXIYNQT-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.04
Rot. Bonds4

About N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide

N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide (PubChem CID 118910850) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide.

Molecular Properties

Compound NameN'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide
PubChem CID118910850
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC NameN'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1cc(-c2cc(F)cc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C)cn(C)c1=O
InChIInChI=1S/C30H34FN5O2/c1-17(2)9-27(32)33-23-10-20(16-34(6)28(23)37)22-12-21(31)13-24(18(22)3)36-8-7-35-25(29(36)38)11-19-14-30(4,5)15-26(19)35/h9-13,16H,7-8,14-15H2,1-6H3,(H2,32,33)
InChIKeyIVHLWMLFXIYNQT-UHFFFAOYSA-N
XLogP5.04
TPSA85.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide?
The IUPAC name of N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide (CID 118910850) is N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide.
What is the SMILES notation for N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide?
The canonical SMILES for N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide is CC(C)=C/C(N)=N\c1cc(-c2cc(F)cc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C)cn(C)c1=O.
What is the InChIKey of N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide?
The InChIKey is IVHLWMLFXIYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-17(2)9-27(32)33-23-10-20(16-34(6)28(23)37)22-12-21(31)13-24(18(22)3)36-8-7-35-25(29(36)38)11-19-14-30(4,5)15-26(19)35/h9-13,16H,7-8,14-15H2,1-6H3,(H2,32,33).
What are the key properties of N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide?
N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide has a molecular weight of 515.63 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-5-fluoro-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylbut-2-enimidamide is sourced from PubChem (CID 118910850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).