[(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C36H38ClF3N6O9S2 — CID 68738564

About [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 68738564) has the molecular formula C36H38ClF3N6O9S2 and a molecular weight of 855.31 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 68738564
• Molecular Formula: C36H38ClF3N6O9S2
• Molecular Weight: 855.31 g/mol
• Exact Mass: 854.18
• IUPAC Name: [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)O)C(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl
• InChI: InChI=1S/C36H38ClF3N6O9S2/c1-54-25-12-11-21-26(14-23(41-29(21)28(25)37)31-43-27(17-56-31)36(38,39)40)55-19-13-24-30(47)44-35(33(49)45-57(52,53)20-9-10-20)15-18(35)7-5-3-2-4-6-8-22(42-34(50)51)32(48)46(24)16-19/h5,7,11-12,14,17-20,22,24,42H,2-4,6,8-10,13,15-16H2,1H3,(H,44,47)(H,45,49)(H,50,51)/t18-,19-,22+,24+,35-/m1/s1
• InChIKey: MOXFQSMBVRDYMH-IELYCKMESA-N
• XLogP: 5.03
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.31
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 68738564) is [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)O)C(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl.

What is the InChIKey of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is MOXFQSMBVRDYMH-IELYCKMESA-N. The full InChI is InChI=1S/C36H38ClF3N6O9S2/c1-54-25-12-11-21-26(14-23(41-29(21)28(25)37)31-43-27(17-56-31)36(38,39)40)55-19-13-24-30(47)44-35(33(49)45-57(52,53)20-9-10-20)15-18(35)7-5-3-2-4-6-8-22(42-34(50)51)32(48)46(24)16-19/h5,7,11-12,14,17-20,22,24,42H,2-4,6,8-10,13,15-16H2,1H3,(H,44,47)(H,45,49)(H,50,51)/t18-,19-,22+,24+,35-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 855.31 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 68738564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).