2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline

C23H27FN4O — CID 155306625

IUPAC2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline
SMILESC=C1C=C2CN3CC(C)OC3C3CCC(=C1C(=C)NCc1cccc(N)c1F)N23
InChIInChI=1S/C23H27FN4O/c1-13-9-17-12-27-11-14(2)29-23(27)20-8-7-19(28(17)20)21(13)15(3)26-10-16-5-4-6-18(25)22(16)24/h4-6,9,14,20,23,26H,1,3,7-8,10-12,25H2,2H3
InChIKeyHNHQETDIJAXKEZ-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.24
Rot. Bonds4

About 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline

2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline (PubChem CID 155306625) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline
PubChem CID155306625
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline
SMILESC=C1C=C2CN3CC(C)OC3C3CCC(=C1C(=C)NCc1cccc(N)c1F)N23
InChIInChI=1S/C23H27FN4O/c1-13-9-17-12-27-11-14(2)29-23(27)20-8-7-19(28(17)20)21(13)15(3)26-10-16-5-4-6-18(25)22(16)24/h4-6,9,14,20,23,26H,1,3,7-8,10-12,25H2,2H3
InChIKeyHNHQETDIJAXKEZ-UHFFFAOYSA-N
XLogP3.24
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline?
The IUPAC name of 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline (CID 155306625) is 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline.
What is the SMILES notation for 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline?
The canonical SMILES for 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline is C=C1C=C2CN3CC(C)OC3C3CCC(=C1C(=C)NCc1cccc(N)c1F)N23.
What is the InChIKey of 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline?
The InChIKey is HNHQETDIJAXKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-13-9-17-12-27-11-14(2)29-23(27)20-8-7-19(28(17)20)21(13)15(3)26-10-16-5-4-6-18(25)22(16)24/h4-6,9,14,20,23,26H,1,3,7-8,10-12,25H2,2H3.
What are the key properties of 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline?
2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline has a molecular weight of 394.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[1-(4-methyl-10-methylidene-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-dien-11-yl)ethenylamino]methyl]aniline is sourced from PubChem (CID 155306625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).