(6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C25H25F3N2O5 — CID 135296892

IUPAC(6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOC(C)(C)C#Cc1cc2c(cc1OC(F)(F)F)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC1(C)C
InChIInChI=1S/C25H25F3N2O5/c1-23(2)8-7-18-15-10-14(6-9-24(3,4)34-5)21(35-25(26,27)28)11-16(15)19-12-20(31)17(22(32)33)13-29(19)30(18)23/h10-13,18H,7-8H2,1-5H3,(H,32,33)/t18-/m1/s1
InChIKeyJSMIRAJPWNRPIY-GOSISDBHSA-N
MW490.48 g/mol
LogP4.45
Rot. Bonds3

About (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

(6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 135296892) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name(6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID135296892
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name(6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOC(C)(C)C#Cc1cc2c(cc1OC(F)(F)F)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC1(C)C
InChIInChI=1S/C25H25F3N2O5/c1-23(2)8-7-18-15-10-14(6-9-24(3,4)34-5)21(35-25(26,27)28)11-16(15)19-12-20(31)17(22(32)33)13-29(19)30(18)23/h10-13,18H,7-8H2,1-5H3,(H,32,33)/t18-/m1/s1
InChIKeyJSMIRAJPWNRPIY-GOSISDBHSA-N
XLogP4.45
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-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

9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135315961
3,3-dimethyl-15-oxo-9-phenylmethoxy-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135290150
(6S)-9-(3-methoxypropoxy)-3,3-dimethyl-10-[(2-methylpropan-2-yl)oxy]-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296813
9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296712
(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 135316202
(6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296988
10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296998
9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296994
(6R)-9-(3-ethoxypropoxy)-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296958
9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 146175346
(6R)-8-fluoro-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135290162
(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 146175313

Frequently Asked Questions

What is the IUPAC name of (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 135296892) is (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is COC(C)(C)C#Cc1cc2c(cc1OC(F)(F)F)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC1(C)C.
What is the InChIKey of (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is JSMIRAJPWNRPIY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-23(2)8-7-18-15-10-14(6-9-24(3,4)34-5)21(35-25(26,27)28)11-16(15)19-12-20(31)17(22(32)33)13-29(19)30(18)23/h10-13,18H,7-8H2,1-5H3,(H,32,33)/t18-/m1/s1.
What are the key properties of (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
(6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-(3-methoxy-3-methylbut-1-ynyl)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135296892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).