(1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

C34H41ClFN7O7S — CID 71032135

IUPAC(1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(CF)n3)nc2c1Cl
InChIInChI=1S/C34H41ClFN7O7S/c1-33(13-14-33)51(47,48)41-31(45)34-19-21(34)8-6-4-5-7-15-42(2)32(46)37-24(30(44)39-34)12-17-50-26-18-27(43-16-11-22(20-36)40-43)38-29-23(26)9-10-25(49-3)28(29)35/h6,8-11,16,18,21,24H,4-5,7,12-15,17,19-20H2,1-3H3,(H,37,46)(H,39,44)(H,41,45)/b8-6-/t21-,24+,34-/m1/s1
InChIKeyUAVGGBKKQUZFGK-DCCMNEDSSA-N
MW746.26 g/mol
LogP3.94
Rot. Bonds10

About (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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 71032135) has the molecular formula C34H41ClFN7O7S and a molecular weight of 746.26 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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 CID71032135
Molecular FormulaC34H41ClFN7O7S
Molecular Weight746.26 g/mol
Exact Mass745.25
IUPAC Name(1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(CF)n3)nc2c1Cl
InChIInChI=1S/C34H41ClFN7O7S/c1-33(13-14-33)51(47,48)41-31(45)34-19-21(34)8-6-4-5-7-15-42(2)32(46)37-24(30(44)39-34)12-17-50-26-18-27(43-16-11-22(20-36)40-43)38-29-23(26)9-10-25(49-3)28(29)35/h6,8-11,16,18,21,24H,4-5,7,12-15,17,19-20H2,1-3H3,(H,37,46)(H,39,44)(H,41,45)/b8-6-/t21-,24+,34-/m1/s1
InChIKeyUAVGGBKKQUZFGK-DCCMNEDSSA-N
XLogP3.94
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.26
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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 71032135) is (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(CF)n3)nc2c1Cl.
What is the InChIKey of (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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 UAVGGBKKQUZFGK-DCCMNEDSSA-N. The full InChI is InChI=1S/C34H41ClFN7O7S/c1-33(13-14-33)51(47,48)41-31(45)34-19-21(34)8-6-4-5-7-15-42(2)32(46)37-24(30(44)39-34)12-17-50-26-18-27(43-16-11-22(20-36)40-43)38-29-23(26)9-10-25(49-3)28(29)35/h6,8-11,16,18,21,24H,4-5,7,12-15,17,19-20H2,1-3H3,(H,37,46)(H,39,44)(H,41,45)/b8-6-/t21-,24+,34-/m1/s1.
What are the key properties of (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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 746.26 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12Z,14S)-4-[2-[8-chloro-2-[3-(fluoromethyl)pyrazol-1-yl]-7-methoxyquinolin-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 71032135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).