8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione

C87H104Cl2F4N8O14P2S2 — CID 123814751

About 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione

8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione (PubChem CID 123814751) has the molecular formula C87H104Cl2F4N8O14P2S2 and a molecular weight of 1758.81 g/mol. Its IUPAC name is 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione.

Molecular Properties

• Compound Name: 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione
• PubChem CID: 123814751
• Molecular Formula: C87H104Cl2F4N8O14P2S2
• Molecular Weight: 1758.81 g/mol
• Exact Mass: 1756.59
• IUPAC Name: 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione
• SMILES: CCOP(=O)(Cc1c(F)cccc1F)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5csc(NC(C)C)n5)nc5c(Cl)c(OC)ccc45)CN3C(=O)[C@@H](C)C/C=C/COCC[C@@H]1C2.CCOP(=O)(Cc1c(F)cccc1F)[C@]12CC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@@H](C)C/C=C/COCC[C@@H]1C2.COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1Cl
• InChI: InChI=1S/C43H50ClF2N4O7PS.C28H38F2NO5P.C16H16ClN3O2S/c1-6-56-58(53,23-30-31(45)11-9-12-32(30)46)43-20-27(43)15-17-55-16-8-7-10-26(4)41(52)50-22-28(18-35(50)36(51)21-43)57-38-19-33(34-24-59-42(49-34)47-25(2)3)48-40-29(38)13-14-37(54-5)39(40)44;1-4-36-37(34,18-22-23(29)9-7-10-24(22)30)28-15-21(28)11-13-35-12-6-5-8-20(3)27(33)31-17-19(2)14-25(31)26(32)16-28;1-8(2)18-16-20-11(7-23-16)10-6-12(21)9-4-5-13(22-3)14(17)15(9)19-10/h7-9,11-14,19,24-28,35H,6,10,15-18,20-23H2,1-5H3,(H,47,49);5-7,9-10,19-21,25H,4,8,11-18H2,1-3H3;4-8H,1-3H3,(H,18,20)(H,19,21)/b8-7+;6-5+;/t26-,27+,28+,35-,43+,58?;19-,20-,21+,25-,28+,37?;/m00./s1
• InChIKey: BQBCFMISDBZFFL-JOGAITOGSA-N
• XLogP: 19.57
• TPSA: 269.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.81
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione?

The IUPAC name of 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione (CID 123814751) is 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione.

What is the SMILES notation for 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione?

The canonical SMILES for 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione is CCOP(=O)(Cc1c(F)cccc1F)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5csc(NC(C)C)n5)nc5c(Cl)c(OC)ccc45)CN3C(=O)[C@@H](C)C/C=C/COCC[C@@H]1C2.CCOP(=O)(Cc1c(F)cccc1F)[C@]12CC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@@H](C)C/C=C/COCC[C@@H]1C2.COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1Cl.

What is the InChIKey of 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione?

The InChIKey is BQBCFMISDBZFFL-JOGAITOGSA-N. The full InChI is InChI=1S/C43H50ClF2N4O7PS.C28H38F2NO5P.C16H16ClN3O2S/c1-6-56-58(53,23-30-31(45)11-9-12-32(30)46)43-20-27(43)15-17-55-16-8-7-10-26(4)41(52)50-22-28(18-35(50)36(51)21-43)57-38-19-33(34-24-59-42(49-34)47-25(2)3)48-40-29(38)13-14-37(54-5)39(40)44;1-4-36-37(34,18-22-23(29)9-7-10-24(22)30)28-15-21(28)11-13-35-12-6-5-8-20(3)27(33)31-17-19(2)14-25(31)26(32)16-28;1-8(2)18-16-20-11(7-23-16)10-6-12(21)9-4-5-13(22-3)14(17)15(9)19-10/h7-9,11-14,19,24-28,35H,6,10,15-18,20-23H2,1-5H3,(H,47,49);5-7,9-10,19-21,25H,4,8,11-18H2,1-3H3;4-8H,1-3H3,(H,18,20)(H,19,21)/b8-7+;6-5+;/t26-,27+,28+,35-,43+,58?;19-,20-,21+,25-,28+,37?;/m00./s1.

What are the key properties of 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione?

8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione has a molecular weight of 1758.81 g/mol, XLogP of 19.57, 20 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1S,4R,6R,11E,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14-methyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione;(1S,4R,6R,11E,14S,18S)-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-14,18-dimethyl-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-11-ene-2,15-dione is sourced from PubChem (CID 123814751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).