(1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

C36H45FN6O7S2 — CID 68956606

About (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

(1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (PubChem CID 68956606) has the molecular formula C36H45FN6O7S2 and a molecular weight of 756.92 g/mol. Its IUPAC name is (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
• PubChem CID: 68956606
• Molecular Formula: C36H45FN6O7S2
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.28
• IUPAC Name: (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
• SMILES: COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3nc(C(C)C)cs3)nc2c1F
• InChI: InChI=1S/C36H45FN6O7S2/c1-21(2)26-20-51-32(39-26)25-18-28(23-11-12-27(49-5)29(37)30(23)38-25)50-17-13-24-31(44)41-36(33(45)42-52(47,48)35(3)14-15-35)19-22(36)10-8-6-7-9-16-43(4)34(46)40-24/h8,10-12,18,20-22,24H,6-7,9,13-17,19H2,1-5H3,(H,40,46)(H,41,44)(H,42,45)/t22-,24+,36-/m1/s1
• InChIKey: QJMLVJLZUCPMJO-RLOMLFKXSA-N
• XLogP: 5.02
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The IUPAC name of (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (CID 68956606) is (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

What is the SMILES notation for (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The canonical SMILES for (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3nc(C(C)C)cs3)nc2c1F.

What is the InChIKey of (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

The InChIKey is QJMLVJLZUCPMJO-RLOMLFKXSA-N. The full InChI is InChI=1S/C36H45FN6O7S2/c1-21(2)26-20-51-32(39-26)25-18-28(23-11-12-27(49-5)29(37)30(23)38-25)50-17-13-24-31(44)41-36(33(45)42-52(47,48)35(3)14-15-35)19-22(36)10-8-6-7-9-16-43(4)34(46)40-24/h8,10-12,18,20-22,24H,6-7,9,13-17,19H2,1-5H3,(H,40,46)(H,41,44)(H,42,45)/t22-,24+,36-/m1/s1.

What are the key properties of (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?

(1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide has a molecular weight of 756.92 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,14S)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is sourced from PubChem (CID 68956606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).