18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

C32H36F3N7O5S — CID 68797777

IUPAC18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(OC3CCN4C(=O)N(C)CCCCC=CC5CC5(C(N)=O)NC(=O)C4C3)nc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C32H36F3N7O5S/c1-17-22(46-3)10-9-20-24(17)38-25(28-37-23(16-48-28)32(33,34)35)39-27(20)47-19-11-13-42-21(14-19)26(43)40-31(29(36)44)15-18(31)8-6-4-5-7-12-41(2)30(42)45/h6,8-10,16,18-19,21H,4-5,7,11-15H2,1-3H3,(H2,36,44)(H,40,43)
InChIKeyHBSHBEWSBJCMGI-UHFFFAOYSA-N
MW687.75 g/mol
LogP4.45
Rot. Bonds5

About 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide

18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 68797777) has the molecular formula C32H36F3N7O5S and a molecular weight of 687.75 g/mol. Its IUPAC name is 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID68797777
Molecular FormulaC32H36F3N7O5S
Molecular Weight687.75 g/mol
Exact Mass687.25
IUPAC Name18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(OC3CCN4C(=O)N(C)CCCCC=CC5CC5(C(N)=O)NC(=O)C4C3)nc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIInChI=1S/C32H36F3N7O5S/c1-17-22(46-3)10-9-20-24(17)38-25(28-37-23(16-48-28)32(33,34)35)39-27(20)47-19-11-13-42-21(14-19)26(43)40-31(29(36)44)15-18(31)8-6-4-5-7-12-41(2)30(42)45/h6,8-10,16,18-19,21H,4-5,7,11-15H2,1-3H3,(H2,36,44)(H,40,43)
InChIKeyHBSHBEWSBJCMGI-UHFFFAOYSA-N
XLogP4.45
TPSA152.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.75
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide (CID 68797777) is 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(OC3CCN4C(=O)N(C)CCCCC=CC5CC5(C(N)=O)NC(=O)C4C3)nc(-c3nc(C(F)(F)F)cs3)nc2c1C.
What is the InChIKey of 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is HBSHBEWSBJCMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O5S/c1-17-22(46-3)10-9-20-24(17)38-25(28-37-23(16-48-28)32(33,34)35)39-27(20)47-19-11-13-42-21(14-19)26(43)40-31(29(36)44)15-18(31)8-6-4-5-7-12-41(2)30(42)45/h6,8-10,16,18-19,21H,4-5,7,11-15H2,1-3H3,(H2,36,44)(H,40,43).
What are the key properties of 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide?
18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 687.75 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 68797777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).