15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde

C16H11ClF3N5O2 — CID 140879731

IUPAC15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde
SMILESO=Cc1ncn2c1Cn1c(COCC(F)(F)F)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C16H11ClF3N5O2/c17-9-1-2-12-10(3-9)15-23-22-14(6-27-7-16(18,19)20)24(15)4-13-11(5-26)21-8-25(12)13/h1-3,5,8H,4,6-7H2
InChIKeyOPKGBBPAEHFRHN-UHFFFAOYSA-N
MW397.74 g/mol
LogP3.04
Rot. Bonds4

About 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde

15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde (PubChem CID 140879731) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde.

Molecular Properties

Compound Name15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde
PubChem CID140879731
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC Name15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde
SMILESO=Cc1ncn2c1Cn1c(COCC(F)(F)F)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C16H11ClF3N5O2/c17-9-1-2-12-10(3-9)15-23-22-14(6-27-7-16(18,19)20)24(15)4-13-11(5-26)21-8-25(12)13/h1-3,5,8H,4,6-7H2
InChIKeyOPKGBBPAEHFRHN-UHFFFAOYSA-N
XLogP3.04
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde?
The IUPAC name of 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde (CID 140879731) is 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde.
What is the SMILES notation for 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde?
The canonical SMILES for 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde is O=Cc1ncn2c1Cn1c(COCC(F)(F)F)nnc1-c1cc(Cl)ccc1-2.
What is the InChIKey of 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde?
The InChIKey is OPKGBBPAEHFRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c17-9-1-2-12-10(3-9)15-23-22-14(6-27-7-16(18,19)20)24(15)4-13-11(5-26)21-8-25(12)13/h1-3,5,8H,4,6-7H2.
What are the key properties of 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde?
15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde has a molecular weight of 397.74 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde is sourced from PubChem (CID 140879731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).