(1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid

C24H24F3N3O6 — CID 175726689

IUPAC(1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@H]2[C@@H]3C[C@H]4CC[C@]3(CCN12)O4
InChIInChI=1S/C22H23N3O4.C2HF3O2/c26-17-7-10-25-18(19(17)28-13-14-4-2-1-3-5-14)21(27)24-11-9-22-8-6-15(29-22)12-16(22)20(24)23-25;3-2(4,5)1(6)7/h1-5,7,10,15-16,20,23H,6,8-9,11-13H2;(H,6,7)/t15-,16+,20-,22-;/m1./s1
InChIKeyLGCLAGFYTGABNY-PPONETFSSA-N
MW507.47 g/mol
LogP2.73
Rot. Bonds3

About (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid

(1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid (PubChem CID 175726689) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid
PubChem CID175726689
Molecular FormulaC24H24F3N3O6
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name(1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@H]2[C@@H]3C[C@H]4CC[C@]3(CCN12)O4
InChIInChI=1S/C22H23N3O4.C2HF3O2/c26-17-7-10-25-18(19(17)28-13-14-4-2-1-3-5-14)21(27)24-11-9-22-8-6-15(29-22)12-16(22)20(24)23-25;3-2(4,5)1(6)7/h1-5,7,10,15-16,20,23H,6,8-9,11-13H2;(H,6,7)/t15-,16+,20-,22-;/m1./s1
InChIKeyLGCLAGFYTGABNY-PPONETFSSA-N
XLogP2.73
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione
CID 171633632
(3R)-11-phenylmethoxy-5-selena-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170680784
3-ethyl-2-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 138566946
(3R)-10-phenylmethoxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 58015337
acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179433
[(1S,13R,14R,16S)-12-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl]oxymethyl 3-methoxypropanoate
CID 155174874
(2R)-3-(2-methoxyethyl)-2-methyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 170064827
3-ethyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 146443928
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
(3R)-11-phenylmethoxy-5-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163595400
[(1S,13R,14R,16S)-12-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5,8-dioxo-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-dien-7-yl] 3-methoxypropanoate
CID 155174949
(3R)-13-acetyl-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 159448322

Frequently Asked Questions

What is the IUPAC name of (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid (CID 175726689) is (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(OCc3ccccc3)c(=O)ccn2N[C@H]2[C@@H]3C[C@H]4CC[C@]3(CCN12)O4.
What is the InChIKey of (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid?
The InChIKey is LGCLAGFYTGABNY-PPONETFSSA-N. The full InChI is InChI=1S/C22H23N3O4.C2HF3O2/c26-17-7-10-25-18(19(17)28-13-14-4-2-1-3-5-14)21(27)24-11-9-22-8-6-15(29-22)12-16(22)20(24)23-25;3-2(4,5)1(6)7/h1-5,7,10,15-16,20,23H,6,8-9,11-13H2;(H,6,7)/t15-,16+,20-,22-;/m1./s1.
What are the key properties of (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid?
(1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,14S,16R)-7-phenylmethoxy-19-oxa-4,11,12-triazapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6,9-diene-5,8-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175726689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).