N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide

C37H42ClF2N3O7SSi — CID 59682761

IUPACN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C37H42ClF2N3O7SSi/c1-19(2)52(20(3)4,21(5)6)50-35-32-31(36(44)43(37(32)45)18-23-10-11-25(48-7)15-30(23)49-8)33(42-51(9,46)47)26-13-22(17-41-34(26)35)12-24-14-27(38)29(40)16-28(24)39/h10-11,13-17,19-21,42H,12,18H2,1-9H3
InChIKeyXBTLMXZFUHCUCS-UHFFFAOYSA-N
MW774.36 g/mol
LogP8.50
Rot. Bonds13

About N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide

N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (PubChem CID 59682761) has the molecular formula C37H42ClF2N3O7SSi and a molecular weight of 774.36 g/mol. Its IUPAC name is N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
PubChem CID59682761
Molecular FormulaC37H42ClF2N3O7SSi
Molecular Weight774.36 g/mol
Exact Mass773.22
IUPAC NameN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C37H42ClF2N3O7SSi/c1-19(2)52(20(3)4,21(5)6)50-35-32-31(36(44)43(37(32)45)18-23-10-11-25(48-7)15-30(23)49-8)33(42-51(9,46)47)26-13-22(17-41-34(26)35)12-24-14-27(38)29(40)16-28(24)39/h10-11,13-17,19-21,42H,12,18H2,1-9H3
InChIKeyXBTLMXZFUHCUCS-UHFFFAOYSA-N
XLogP8.50
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.36
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (CID 59682761) is N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is COc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1.
What is the InChIKey of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The InChIKey is XBTLMXZFUHCUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF2N3O7SSi/c1-19(2)52(20(3)4,21(5)6)50-35-32-31(36(44)43(37(32)45)18-23-10-11-25(48-7)15-30(23)49-8)33(42-51(9,46)47)26-13-22(17-41-34(26)35)12-24-14-27(38)29(40)16-28(24)39/h10-11,13-17,19-21,42H,12,18H2,1-9H3.
What are the key properties of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide has a molecular weight of 774.36 g/mol, XLogP of 8.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 59682761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).