(9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one

C16H16F3N5O2 — CID 163377307

IUPAC(9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one
SMILESCN1CC/C=C/CCC(=O)c2nnc(o2)-c2nc1c(C(F)(F)F)cc2N
InChIInChI=1S/C16H16F3N5O2/c1-24-7-5-3-2-4-6-11(25)14-22-23-15(26-14)12-10(20)8-9(13(24)21-12)16(17,18)19/h2-3,8H,4-7,20H2,1H3/b3-2+
InChIKeyYRLYSGQGORVWJZ-NSCUHMNNSA-N
MW367.33 g/mol
LogP3.09
Rot. Bonds

About (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one

(9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one (PubChem CID 163377307) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one.

Molecular Properties

Compound Name(9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one
PubChem CID163377307
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name(9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one
SMILESCN1CC/C=C/CCC(=O)c2nnc(o2)-c2nc1c(C(F)(F)F)cc2N
InChIInChI=1S/C16H16F3N5O2/c1-24-7-5-3-2-4-6-11(25)14-22-23-15(26-14)12-10(20)8-9(13(24)21-12)16(17,18)19/h2-3,8H,4-7,20H2,1H3/b3-2+
InChIKeyYRLYSGQGORVWJZ-NSCUHMNNSA-N
XLogP3.09
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one?
The IUPAC name of (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one (CID 163377307) is (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one.
What is the SMILES notation for (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one?
The canonical SMILES for (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one is CN1CC/C=C/CCC(=O)c2nnc(o2)-c2nc1c(C(F)(F)F)cc2N.
What is the InChIKey of (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one?
The InChIKey is YRLYSGQGORVWJZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-24-7-5-3-2-4-6-11(25)14-22-23-15(26-14)12-10(20)8-9(13(24)21-12)16(17,18)19/h2-3,8H,4-7,20H2,1H3/b3-2+.
What are the key properties of (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one?
(9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one has a molecular weight of 367.33 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one is sourced from PubChem (CID 163377307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).