18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H41ClF3N5O6S2 — CID 91011394

IUPAC18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCC(C)C(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl
InChIInChI=1S/C37H41ClF3N5O6S2/c1-3-21-11-14-25-28(16-26(42-31(25)30(21)38)33-43-29(19-53-33)37(39,40)41)52-23-15-27-32(47)44-36(35(49)45-54(50,51)24-12-13-24)17-22(36)10-8-6-4-5-7-9-20(2)34(48)46(27)18-23/h8,10-11,14,16,19-20,22-24,27H,3-7,9,12-13,15,17-18H2,1-2H3,(H,44,47)(H,45,49)
InChIKeySWBGZKDLIKTUSY-UHFFFAOYSA-N
MW808.34 g/mol
LogP6.58
Rot. Bonds7

About 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91011394) has the molecular formula C37H41ClF3N5O6S2 and a molecular weight of 808.34 g/mol. Its IUPAC name is 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID91011394
Molecular FormulaC37H41ClF3N5O6S2
Molecular Weight808.34 g/mol
Exact Mass807.21
IUPAC Name18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCC(C)C(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl
InChIInChI=1S/C37H41ClF3N5O6S2/c1-3-21-11-14-25-28(16-26(42-31(25)30(21)38)33-43-29(19-53-33)37(39,40)41)52-23-15-27-32(47)44-36(35(49)45-54(50,51)24-12-13-24)17-22(36)10-8-6-4-5-7-9-20(2)34(48)46(27)18-23/h8,10-11,14,16,19-20,22-24,27H,3-7,9,12-13,15,17-18H2,1-2H3,(H,44,47)(H,45,49)
InChIKeySWBGZKDLIKTUSY-UHFFFAOYSA-N
XLogP6.58
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.34
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91011394) is 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCC(C)C(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl.
What is the InChIKey of 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is SWBGZKDLIKTUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF3N5O6S2/c1-3-21-11-14-25-28(16-26(42-31(25)30(21)38)33-43-29(19-53-33)37(39,40)41)52-23-15-27-32(47)44-36(35(49)45-54(50,51)24-12-13-24)17-22(36)10-8-6-4-5-7-9-20(2)34(48)46(27)18-23/h8,10-11,14,16,19-20,22-24,27H,3-7,9,12-13,15,17-18H2,1-2H3,(H,44,47)(H,45,49).
What are the key properties of 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 808.34 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[8-chloro-7-ethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-14-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91011394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).