2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile

C19H20FN7 — CID 136644755

IUPAC2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile
SMILESN#CCN1CCCNc2ccc(F)c(c2)-c2cnn3ccc(nc23)NCC1
InChIInChI=1S/C19H20FN7/c20-17-3-2-14-12-15(17)16-13-24-27-9-4-18(25-19(16)27)23-7-11-26(10-5-21)8-1-6-22-14/h2-4,9,12-13,22H,1,6-8,10-11H2,(H,23,25)
InChIKeyLSSDRSQZVXLZEQ-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.59
Rot. Bonds1

About 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile

2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile (PubChem CID 136644755) has the molecular formula C19H20FN7 and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile
PubChem CID136644755
Molecular FormulaC19H20FN7
Molecular Weight365.42 g/mol
Exact Mass365.18
IUPAC Name2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile
SMILESN#CCN1CCCNc2ccc(F)c(c2)-c2cnn3ccc(nc23)NCC1
InChIInChI=1S/C19H20FN7/c20-17-3-2-14-12-15(17)16-13-24-27-9-4-18(25-19(16)27)23-7-11-26(10-5-21)8-1-6-22-14/h2-4,9,12-13,22H,1,6-8,10-11H2,(H,23,25)
InChIKeyLSSDRSQZVXLZEQ-UHFFFAOYSA-N
XLogP2.59
TPSA81.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile?
The IUPAC name of 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile (CID 136644755) is 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile is N#CCN1CCCNc2ccc(F)c(c2)-c2cnn3ccc(nc23)NCC1.
What is the InChIKey of 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile?
The InChIKey is LSSDRSQZVXLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7/c20-17-3-2-14-12-15(17)16-13-24-27-9-4-18(25-19(16)27)23-7-11-26(10-5-21)8-1-6-22-14/h2-4,9,12-13,22H,1,6-8,10-11H2,(H,23,25).
What are the key properties of 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile?
2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile has a molecular weight of 365.42 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-7,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-yl)acetonitrile is sourced from PubChem (CID 136644755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).