(E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one

C18H17F2N3O — CID 121019872

IUPAC(E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)ccc1F)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C18H17F2N3O/c19-13-5-6-15(20)12(10-13)4-7-18(24)22-8-9-23-17(11-22)14-2-1-3-16(14)21-23/h4-7,10H,1-3,8-9,11H2/b7-4+
InChIKeySEETWFBSDPOMIN-QPJJXVBHSA-N
MW329.35 g/mol
LogP2.71
Rot. Bonds2

About (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one (PubChem CID 121019872) has the molecular formula C18H17F2N3O and a molecular weight of 329.35 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one
PubChem CID121019872
Molecular FormulaC18H17F2N3O
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)ccc1F)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C18H17F2N3O/c19-13-5-6-15(20)12(10-13)4-7-18(24)22-8-9-23-17(11-22)14-2-1-3-16(14)21-23/h4-7,10H,1-3,8-9,11H2/b7-4+
InChIKeySEETWFBSDPOMIN-QPJJXVBHSA-N
XLogP2.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one (CID 121019872) is (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one is O=C(/C=C/c1cc(F)ccc1F)N1CCn2nc3c(c2C1)CCC3.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one?
The InChIKey is SEETWFBSDPOMIN-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H17F2N3O/c19-13-5-6-15(20)12(10-13)4-7-18(24)22-8-9-23-17(11-22)14-2-1-3-16(14)21-23/h4-7,10H,1-3,8-9,11H2/b7-4+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one has a molecular weight of 329.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)prop-2-en-1-one is sourced from PubChem (CID 121019872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).