(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene

C23H32FN3O — CID 143343368

IUPAC(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene
SMILESC=C.C=C(/C=C(/C(N)=O)N(C)/C(C)=C\C)C(=C)NCC1=CC(C)=C(F)CC=C1
InChIInChI=1S/C21H28FN3O.C2H4/c1-7-16(4)25(6)20(21(23)26)12-14(2)17(5)24-13-18-9-8-10-19(22)15(3)11-18;1-2/h7-9,11-12,24H,2,5,10,13H2,1,3-4,6H3,(H2,23,26);1-2H2/b16-7-,20-12-;
InChIKeyBRIWFLITILZMRZ-GNRMVRODSA-N
MW385.53 g/mol
LogP4.80
Rot. Bonds8

About (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene

(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene (PubChem CID 143343368) has the molecular formula C23H32FN3O and a molecular weight of 385.53 g/mol. Its IUPAC name is (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene.

Molecular Properties

Compound Name(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene
PubChem CID143343368
Molecular FormulaC23H32FN3O
Molecular Weight385.53 g/mol
Exact Mass385.25
IUPAC Name(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene
SMILESC=C.C=C(/C=C(/C(N)=O)N(C)/C(C)=C\C)C(=C)NCC1=CC(C)=C(F)CC=C1
InChIInChI=1S/C21H28FN3O.C2H4/c1-7-16(4)25(6)20(21(23)26)12-14(2)17(5)24-13-18-9-8-10-19(22)15(3)11-18;1-2/h7-9,11-12,24H,2,5,10,13H2,1,3-4,6H3,(H2,23,26);1-2H2/b16-7-,20-12-;
InChIKeyBRIWFLITILZMRZ-GNRMVRODSA-N
XLogP4.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene?
The IUPAC name of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene (CID 143343368) is (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene.
What is the SMILES notation for (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene?
The canonical SMILES for (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene is C=C.C=C(/C=C(/C(N)=O)N(C)/C(C)=C\C)C(=C)NCC1=CC(C)=C(F)CC=C1.
What is the InChIKey of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene?
The InChIKey is BRIWFLITILZMRZ-GNRMVRODSA-N. The full InChI is InChI=1S/C21H28FN3O.C2H4/c1-7-16(4)25(6)20(21(23)26)12-14(2)17(5)24-13-18-9-8-10-19(22)15(3)11-18;1-2/h7-9,11-12,24H,2,5,10,13H2,1,3-4,6H3,(H2,23,26);1-2H2/b16-7-,20-12-;.
What are the key properties of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene?
(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene has a molecular weight of 385.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide;ethene is sourced from PubChem (CID 143343368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).