ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate

C20H15FN4O2 — CID 44548160

IUPACethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C20H15FN4O2/c1-2-27-18(26)6-5-13-15(21)10-24-20-19(13)14-8-16(23-11-17(14)25-20)12-4-3-7-22-9-12/h3-11H,2H2,1H3,(H,24,25)/b6-5+
InChIKeyRMQIDSYOLSXOJH-AATRIKPKSA-N
MW362.36 g/mol
LogP3.89
Rot. Bonds4

About ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate

ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate (PubChem CID 44548160) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate
PubChem CID44548160
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Nameethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C20H15FN4O2/c1-2-27-18(26)6-5-13-15(21)10-24-20-19(13)14-8-16(23-11-17(14)25-20)12-4-3-7-22-9-12/h3-11H,2H2,1H3,(H,24,25)/b6-5+
InChIKeyRMQIDSYOLSXOJH-AATRIKPKSA-N
XLogP3.89
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate (CID 44548160) is ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.
What is the InChIKey of ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate?
The InChIKey is RMQIDSYOLSXOJH-AATRIKPKSA-N. The full InChI is InChI=1S/C20H15FN4O2/c1-2-27-18(26)6-5-13-15(21)10-24-20-19(13)14-8-16(23-11-17(14)25-20)12-4-3-7-22-9-12/h3-11H,2H2,1H3,(H,24,25)/b6-5+.
What are the key properties of ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate?
ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate has a molecular weight of 362.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)prop-2-enoate is sourced from PubChem (CID 44548160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).