15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide

C16H11FN6O — CID 11551529

IUPAC15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide
SMILESC#CCNC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C16H11FN6O/c1-2-5-18-16(24)14-13-7-23-15(19-8-21-23)11-6-10(17)3-4-12(11)22(13)9-20-14/h1,3-4,6,8-9H,5,7H2,(H,18,24)
InChIKeyVQWUSUUKOYJUGV-UHFFFAOYSA-N
MW322.30 g/mol
LogP0.99
Rot. Bonds2

About 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide

15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide (PubChem CID 11551529) has the molecular formula C16H11FN6O and a molecular weight of 322.30 g/mol. Its IUPAC name is 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide.

Molecular Properties

Compound Name15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide
PubChem CID11551529
Molecular FormulaC16H11FN6O
Molecular Weight322.30 g/mol
Exact Mass322.10
IUPAC Name15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide
SMILESC#CCNC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIInChI=1S/C16H11FN6O/c1-2-5-18-16(24)14-13-7-23-15(19-8-21-23)11-6-10(17)3-4-12(11)22(13)9-20-14/h1,3-4,6,8-9H,5,7H2,(H,18,24)
InChIKeyVQWUSUUKOYJUGV-UHFFFAOYSA-N
XLogP0.99
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide?
The IUPAC name of 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide (CID 11551529) is 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide.
What is the SMILES notation for 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide?
The canonical SMILES for 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide is C#CCNC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2.
What is the InChIKey of 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide?
The InChIKey is VQWUSUUKOYJUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O/c1-2-5-18-16(24)14-13-7-23-15(19-8-21-23)11-6-10(17)3-4-12(11)22(13)9-20-14/h1,3-4,6,8-9H,5,7H2,(H,18,24).
What are the key properties of 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide?
15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide has a molecular weight of 322.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N-prop-2-ynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxamide is sourced from PubChem (CID 11551529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).