(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C46H54FN7O8S — CID 91441904

About (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91441904) has the molecular formula C46H54FN7O8S and a molecular weight of 884.04 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91441904
• Molecular Formula: C46H54FN7O8S
• Molecular Weight: 884.04 g/mol
• Exact Mass: 883.37
• IUPAC Name: (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5C=CCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(F)cc5)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C46H54FN7O8S/c1-25(2)39(40(55)27-13-15-29(47)16-14-27)52-44(60)50-33-12-10-8-6-7-9-11-28-22-46(28,43(58)59)53-41(56)37-20-31(23-54(37)42(33)57)62-38-21-35(36-24-63-45(51-36)48-26(3)4)49-34-19-30(61-5)17-18-32(34)38/h9,11,13-19,21,24-26,28,31,33,37,39H,6-8,10,12,20,22-23H2,1-5H3,(H,48,51)(H,53,56)(H,58,59)(H2,50,52,60)/t28?,31-,33+,37+,39+,46-/m1/s1
• InChIKey: BAQRPZQIYGDIBO-SSVJKTEFSA-N
• XLogP: 6.73
• TPSA: 201.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.04
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
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,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91441904) is (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5C=CCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(F)cc5)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is BAQRPZQIYGDIBO-SSVJKTEFSA-N. The full InChI is InChI=1S/C46H54FN7O8S/c1-25(2)39(40(55)27-13-15-29(47)16-14-27)52-44(60)50-33-12-10-8-6-7-9-11-28-22-46(28,43(58)59)53-41(56)37-20-31(23-54(37)42(33)57)62-38-21-35(36-24-63-45(51-36)48-26(3)4)49-34-19-30(61-5)17-18-32(34)38/h9,11,13-19,21,24-26,28,31,33,37,39H,6-8,10,12,20,22-23H2,1-5H3,(H,48,51)(H,53,56)(H,58,59)(H2,50,52,60)/t28?,31-,33+,37+,39+,46-/m1/s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 884.04 g/mol, XLogP of 6.73, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91441904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).