3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one

C27H35FN4O — CID 143896377

IUPAC3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one
SMILESC=C(CC)/C(F)=C\C(=C/C)CNC1CCN(CC2CN3C(=C)C=Cc4ccc(=O)n2c43)CC1
InChIInChI=1S/C27H35FN4O/c1-5-19(3)25(28)15-21(6-2)16-29-23-11-13-30(14-12-23)17-24-18-31-20(4)7-8-22-9-10-26(33)32(24)27(22)31/h6-10,15,23-24,29H,3-5,11-14,16-18H2,1-2H3/b21-6+,25-15+
InChIKeyPETAHOFNRYJYAD-CFVJQQMFSA-N
MW450.60 g/mol
LogP4.57
Rot. Bonds8

About 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one

3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one (PubChem CID 143896377) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one.

Molecular Properties

Compound Name3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one
PubChem CID143896377
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one
SMILESC=C(CC)/C(F)=C\C(=C/C)CNC1CCN(CC2CN3C(=C)C=Cc4ccc(=O)n2c43)CC1
InChIInChI=1S/C27H35FN4O/c1-5-19(3)25(28)15-21(6-2)16-29-23-11-13-30(14-12-23)17-24-18-31-20(4)7-8-22-9-10-26(33)32(24)27(22)31/h6-10,15,23-24,29H,3-5,11-14,16-18H2,1-2H3/b21-6+,25-15+
InChIKeyPETAHOFNRYJYAD-CFVJQQMFSA-N
XLogP4.57
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one?
The IUPAC name of 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one (CID 143896377) is 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one.
What is the SMILES notation for 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one?
The canonical SMILES for 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one is C=C(CC)/C(F)=C\C(=C/C)CNC1CCN(CC2CN3C(=C)C=Cc4ccc(=O)n2c43)CC1.
What is the InChIKey of 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one?
The InChIKey is PETAHOFNRYJYAD-CFVJQQMFSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-5-19(3)25(28)15-21(6-2)16-29-23-11-13-30(14-12-23)17-24-18-31-20(4)7-8-22-9-10-26(33)32(24)27(22)31/h6-10,15,23-24,29H,3-5,11-14,16-18H2,1-2H3/b21-6+,25-15+.
What are the key properties of 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one?
3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one has a molecular weight of 450.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one is sourced from PubChem (CID 143896377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).