methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C36H43FN4O6S — CID 134845663

IUPACmethyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C[C@@]1(F)/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H43FN4O6S/c1-20(2)27-18-48-32(39-27)26-17-29(23-11-12-28(45-5)21(3)30(23)38-26)47-22-15-24-25(16-22)33(43)41(4)14-10-8-7-9-13-35(37)19-36(35,34(44)46-6)40-31(24)42/h9,11-13,17-18,20,22,24-25H,7-8,10,14-16,19H2,1-6H3,(H,40,42)/b13-9-/t22-,24-,25-,35+,36+/m1/s1
InChIKeyRMVRKDQEPIPNKG-NXUZHDJUSA-N
MW678.83 g/mol
LogP5.91
Rot. Bonds6

About methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 134845663) has the molecular formula C36H43FN4O6S and a molecular weight of 678.83 g/mol. Its IUPAC name is methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
PubChem CID134845663
Molecular FormulaC36H43FN4O6S
Molecular Weight678.83 g/mol
Exact Mass678.29
IUPAC Namemethyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C[C@@]1(F)/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C36H43FN4O6S/c1-20(2)27-18-48-32(39-27)26-17-29(23-11-12-28(45-5)21(3)30(23)38-26)47-22-15-24-25(16-22)33(43)41(4)14-10-8-7-9-13-35(37)19-36(35,34(44)46-6)40-31(24)42/h9,11-13,17-18,20,22,24-25H,7-8,10,14-16,19H2,1-6H3,(H,40,42)/b13-9-/t22-,24-,25-,35+,36+/m1/s1
InChIKeyRMVRKDQEPIPNKG-NXUZHDJUSA-N
XLogP5.91
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate with MolForge

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Related Compounds

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(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 11262689
(2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide
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(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 24984027
(2R,11Z,12aS,13aR,15aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-6-methyl-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-cyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-13a-carboxamide
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CID 25227514
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
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(1R,4R,6S,7Z,15R,17R)-17-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
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(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 44562437

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The IUPAC name of methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 134845663) is methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The canonical SMILES for methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is COC(=O)[C@@]12C[C@@]1(F)/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.
What is the InChIKey of methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The InChIKey is RMVRKDQEPIPNKG-NXUZHDJUSA-N. The full InChI is InChI=1S/C36H43FN4O6S/c1-20(2)27-18-48-32(39-27)26-17-29(23-11-12-28(45-5)21(3)30(23)38-26)47-22-15-24-25(16-22)33(43)41(4)14-10-8-7-9-13-35(37)19-36(35,34(44)46-6)40-31(24)42/h9,11-13,17-18,20,22,24-25H,7-8,10,14-16,19H2,1-6H3,(H,40,42)/b13-9-/t22-,24-,25-,35+,36+/m1/s1.
What are the key properties of methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 678.83 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R,7Z,15R,17R)-6-fluoro-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 134845663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).