(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

About (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 90761161) has the molecular formula C34H36ClF3N6O7S2 and a molecular weight of 797.28 g/mol. Its IUPAC name is (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID	90761161
Molecular Formula	C34H36ClF3N6O7S2
Molecular Weight	797.28 g/mol
Exact Mass	796.17
IUPAC Name	(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILES	COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl
InChI	InChI=1S/C34H36ClF3N6O7S2/c1-43-12-6-4-3-5-7-18-15-33(18,31(46)42-53(48,49)20-8-9-20)41-32(47)44-16-19(13-23(44)30(43)45)51-25-14-22(29-40-26(17-52-29)34(36,37)38)39-28-21(25)10-11-24(50-2)27(28)35/h5,7,10-11,14,17-20,23H,3-4,6,8-9,12-13,15-16H2,1-2H3,(H,41,47)(H,42,46)/t18-,19+,23+,33-/m1/s1
InChIKey	JUNFWNRPXRGWOI-GETSTSRASA-N
XLogP	5.14
TPSA	160.13 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.28
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 90761161) is (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1Cl.

What is the InChIKey of (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is JUNFWNRPXRGWOI-GETSTSRASA-N. The full InChI is InChI=1S/C34H36ClF3N6O7S2/c1-43-12-6-4-3-5-7-18-15-33(18,31(46)42-53(48,49)20-8-9-20)41-32(47)44-16-19(13-23(44)30(43)45)51-25-14-22(29-40-26(17-52-29)34(36,37)38)39-28-21(25)10-11-24(50-2)27(28)35/h5,7,10-11,14,17-20,23H,3-4,6,8-9,12-13,15-16H2,1-2H3,(H,41,47)(H,42,46)/t18-,19+,23+,33-/m1/s1.

What are the key properties of (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 797.28 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 90761161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).