1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol

C26H32FN3O2 — CID 143541537

IUPAC1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol
SMILESC=C(O)C1=CN2c3c(c(NCCCC4=C(CC)CCC=C4)c(F)c(N)c3C1=C)OCC2C
InChIInChI=1S/C26H32FN3O2/c1-5-18-9-6-7-10-19(18)11-8-12-29-24-22(27)23(28)21-16(3)20(17(4)31)13-30-15(2)14-32-26(24)25(21)30/h7,10,13,15,29,31H,3-6,8-9,11-12,14,28H2,1-2H3
InChIKeyKGCJKCKAHFMJEC-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.23
Rot. Bonds7

About 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol

1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol (PubChem CID 143541537) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol.

Molecular Properties

Compound Name1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol
PubChem CID143541537
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol
SMILESC=C(O)C1=CN2c3c(c(NCCCC4=C(CC)CCC=C4)c(F)c(N)c3C1=C)OCC2C
InChIInChI=1S/C26H32FN3O2/c1-5-18-9-6-7-10-19(18)11-8-12-29-24-22(27)23(28)21-16(3)20(17(4)31)13-30-15(2)14-32-26(24)25(21)30/h7,10,13,15,29,31H,3-6,8-9,11-12,14,28H2,1-2H3
InChIKeyKGCJKCKAHFMJEC-UHFFFAOYSA-N
XLogP6.23
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol?
The IUPAC name of 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol (CID 143541537) is 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol.
What is the SMILES notation for 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol?
The canonical SMILES for 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol is C=C(O)C1=CN2c3c(c(NCCCC4=C(CC)CCC=C4)c(F)c(N)c3C1=C)OCC2C.
What is the InChIKey of 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol?
The InChIKey is KGCJKCKAHFMJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-5-18-9-6-7-10-19(18)11-8-12-29-24-22(27)23(28)21-16(3)20(17(4)31)13-30-15(2)14-32-26(24)25(21)30/h7,10,13,15,29,31H,3-6,8-9,11-12,14,28H2,1-2H3.
What are the key properties of 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol?
1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol has a molecular weight of 437.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-6-[3-(2-ethylcyclohexa-1,5-dien-1-yl)propylamino]-7-fluoro-2-methyl-10-methylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]ethenol is sourced from PubChem (CID 143541537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).