12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde

C20H22FN3O2 — CID 88587280

IUPAC12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
SMILESCN1Cc2c(c(F)cc3c(=O)c(C=O)cn(C4CC4)c23)N2CCCC2C1
InChIInChI=1S/C20H22FN3O2/c1-22-9-14-3-2-6-23(14)19-16(10-22)18-15(7-17(19)21)20(26)12(11-25)8-24(18)13-4-5-13/h7-8,11,13-14H,2-6,9-10H2,1H3
InChIKeyHEBWLBFTJXOXIG-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.70
Rot. Bonds2

About 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde

12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde (PubChem CID 88587280) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde.

Molecular Properties

Compound Name12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
PubChem CID88587280
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
SMILESCN1Cc2c(c(F)cc3c(=O)c(C=O)cn(C4CC4)c23)N2CCCC2C1
InChIInChI=1S/C20H22FN3O2/c1-22-9-14-3-2-6-23(14)19-16(10-22)18-15(7-17(19)21)20(26)12(11-25)8-24(18)13-4-5-13/h7-8,11,13-14H,2-6,9-10H2,1H3
InChIKeyHEBWLBFTJXOXIG-UHFFFAOYSA-N
XLogP2.70
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
The IUPAC name of 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde (CID 88587280) is 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde.
What is the SMILES notation for 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
The canonical SMILES for 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde is CN1Cc2c(c(F)cc3c(=O)c(C=O)cn(C4CC4)c23)N2CCCC2C1.
What is the InChIKey of 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
The InChIKey is HEBWLBFTJXOXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-22-9-14-3-2-6-23(14)19-16(10-22)18-15(7-17(19)21)20(26)12(11-25)8-24(18)13-4-5-13/h7-8,11,13-14H,2-6,9-10H2,1H3.
What are the key properties of 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde?
12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde has a molecular weight of 355.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde is sourced from PubChem (CID 88587280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).