1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine

C23H32F2N2 — CID 155442183

IUPAC1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine
SMILESC=C(C)C1=C(C)C(C)(CCC)N(CC)N(CC2=CC=CCC(F)=C2F)C1=C
InChIInChI=1S/C23H32F2N2/c1-8-14-23(7)17(5)21(16(3)4)18(6)26(27(23)9-2)15-19-12-10-11-13-20(24)22(19)25/h10-12H,3,6,8-9,13-15H2,1-2,4-5,7H3
InChIKeyDZVLCXMFVWPULC-UHFFFAOYSA-N
MW374.52 g/mol
LogP6.54
Rot. Bonds6

About 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine

1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine (PubChem CID 155442183) has the molecular formula C23H32F2N2 and a molecular weight of 374.52 g/mol. Its IUPAC name is 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine.

Molecular Properties

Compound Name1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine
PubChem CID155442183
Molecular FormulaC23H32F2N2
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine
SMILESC=C(C)C1=C(C)C(C)(CCC)N(CC)N(CC2=CC=CCC(F)=C2F)C1=C
InChIInChI=1S/C23H32F2N2/c1-8-14-23(7)17(5)21(16(3)4)18(6)26(27(23)9-2)15-19-12-10-11-13-20(24)22(19)25/h10-12H,3,6,8-9,13-15H2,1-2,4-5,7H3
InChIKeyDZVLCXMFVWPULC-UHFFFAOYSA-N
XLogP6.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine?
The IUPAC name of 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine (CID 155442183) is 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine.
What is the SMILES notation for 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine?
The canonical SMILES for 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine is C=C(C)C1=C(C)C(C)(CCC)N(CC)N(CC2=CC=CCC(F)=C2F)C1=C.
What is the InChIKey of 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine?
The InChIKey is DZVLCXMFVWPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N2/c1-8-14-23(7)17(5)21(16(3)4)18(6)26(27(23)9-2)15-19-12-10-11-13-20(24)22(19)25/h10-12H,3,6,8-9,13-15H2,1-2,4-5,7H3.
What are the key properties of 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine?
1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine has a molecular weight of 374.52 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-difluorocyclohepta-1,3,6-trien-1-yl)methyl]-2-ethyl-3,4-dimethyl-6-methylidene-5-prop-1-en-2-yl-3-propylpyridazine is sourced from PubChem (CID 155442183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).