(8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

C23H22F3N3O5 — CID 146620843

IUPAC(8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1-c1cc2n(n1)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H22F3N3O5/c1-22(2,3)20-11-29-17(16-9-18(30)14(21(31)32)10-28(16)20)8-15(27-29)13-7-12(34-23(24,25)26)5-6-19(13)33-4/h5-10,20H,11H2,1-4H3,(H,31,32)/t20-/m0/s1
InChIKeyNFSBGQLMFPJWQW-FQEVSTJZSA-N
MW477.44 g/mol
LogP4.59
Rot. Bonds4

About (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

(8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146620843) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146620843
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name(8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1-c1cc2n(n1)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H22F3N3O5/c1-22(2,3)20-11-29-17(16-9-18(30)14(21(31)32)10-28(16)20)8-15(27-29)13-7-12(34-23(24,25)26)5-6-19(13)33-4/h5-10,20H,11H2,1-4H3,(H,31,32)/t20-/m0/s1
InChIKeyNFSBGQLMFPJWQW-FQEVSTJZSA-N
XLogP4.59
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 164729553
(8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146620978
6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
CID 142732991
6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328858
9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118252085
(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585254
6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142400981
6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 135228548
(1Z)-4-tert-butyl-1-[5-(difluoromethoxy)-6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene]-2-methyl-8-oxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 142462022
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
6-tert-butyl-10-(difluoromethoxy)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
CID 146448510
8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365831

Frequently Asked Questions

What is the IUPAC name of (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The IUPAC name of (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146620843) is (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.
What is the SMILES notation for (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The canonical SMILES for (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is COc1ccc(OC(F)(F)F)cc1-c1cc2n(n1)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is NFSBGQLMFPJWQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-22(2,3)20-11-29-17(16-9-18(30)14(21(31)32)10-28(16)20)8-15(27-29)13-7-12(34-23(24,25)26)5-6-19(13)33-4/h5-10,20H,11H2,1-4H3,(H,31,32)/t20-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
(8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid has a molecular weight of 477.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-4-[2-methoxy-5-(trifluoromethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 146620843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).