(12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

C32H38FN5O6S — CID 68956712

About (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

(12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (PubChem CID 68956712) has the molecular formula C32H38FN5O6S and a molecular weight of 639.75 g/mol. Its IUPAC name is (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
• PubChem CID: 68956712
• Molecular Formula: C32H38FN5O6S
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.25
• IUPAC Name: (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
• SMILES: COc1ccc2c(OCCC3NC(=O)N(C)CCCC/C=C\C4CC4(C(=O)O)NC3=O)cc(-c3nc(C(C)C)cs3)nc2c1F
• InChI: InChI=1S/C32H38FN5O6S/c1-18(2)23-17-45-29(35-23)22-15-25(20-10-11-24(43-4)26(33)27(20)34-22)44-14-12-21-28(39)37-32(30(40)41)16-19(32)9-7-5-6-8-13-38(3)31(42)36-21/h7,9-11,15,17-19,21H,5-6,8,12-14,16H2,1-4H3,(H,36,42)(H,37,39)(H,40,41)/b9-7-
• InChIKey: SIFMMEJQDWYEQP-CLFYSBASSA-N
• XLogP: 5.11
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The IUPAC name of (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (CID 68956712) is (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

What is the SMILES notation for (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The canonical SMILES for (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is COc1ccc2c(OCCC3NC(=O)N(C)CCCC/C=C\C4CC4(C(=O)O)NC3=O)cc(-c3nc(C(C)C)cs3)nc2c1F.

What is the InChIKey of (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The InChIKey is SIFMMEJQDWYEQP-CLFYSBASSA-N. The full InChI is InChI=1S/C32H38FN5O6S/c1-18(2)23-17-45-29(35-23)22-15-25(20-10-11-24(43-4)26(33)27(20)34-22)44-14-12-21-28(39)37-32(30(40)41)16-19(32)9-7-5-6-8-13-38(3)31(42)36-21/h7,9-11,15,17-19,21H,5-6,8,12-14,16H2,1-4H3,(H,36,42)(H,37,39)(H,40,41)/b9-7-.

What are the key properties of (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

(12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid has a molecular weight of 639.75 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is sourced from PubChem (CID 68956712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).