(3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one

C22H30FN3O — CID 143341945

IUPAC(3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one
SMILESC=C(NCC1=CC(C)=C(F)CC=C1)C(/C=C(\C)C(C)=O)=N/C(C)=C/CNC
InChIInChI=1S/C22H30FN3O/c1-15(19(5)27)13-22(26-17(3)10-11-24-6)18(4)25-14-20-8-7-9-21(23)16(2)12-20/h7-8,10,12-13,24-25H,4,9,11,14H2,1-3,5-6H3/b15-13+,17-10+,26-22+
InChIKeySJUHECJQBBNCGG-NYVORHORSA-N
MW371.50 g/mol
LogP4.32
Rot. Bonds9

About (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one

(3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one (PubChem CID 143341945) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one
PubChem CID143341945
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one
SMILESC=C(NCC1=CC(C)=C(F)CC=C1)C(/C=C(\C)C(C)=O)=N/C(C)=C/CNC
InChIInChI=1S/C22H30FN3O/c1-15(19(5)27)13-22(26-17(3)10-11-24-6)18(4)25-14-20-8-7-9-21(23)16(2)12-20/h7-8,10,12-13,24-25H,4,9,11,14H2,1-3,5-6H3/b15-13+,17-10+,26-22+
InChIKeySJUHECJQBBNCGG-NYVORHORSA-N
XLogP4.32
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one?
The IUPAC name of (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one (CID 143341945) is (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one?
The canonical SMILES for (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one is C=C(NCC1=CC(C)=C(F)CC=C1)C(/C=C(\C)C(C)=O)=N/C(C)=C/CNC.
What is the InChIKey of (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one?
The InChIKey is SJUHECJQBBNCGG-NYVORHORSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-15(19(5)27)13-22(26-17(3)10-11-24-6)18(4)25-14-20-8-7-9-21(23)16(2)12-20/h7-8,10,12-13,24-25H,4,9,11,14H2,1-3,5-6H3/b15-13+,17-10+,26-22+.
What are the key properties of (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one?
(3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one has a molecular weight of 371.50 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-3-methyl-5-[(E)-4-(methylamino)but-2-en-2-yl]iminohepta-3,6-dien-2-one is sourced from PubChem (CID 143341945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).