4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C39H36ClFN4O6S — CID 170962148

IUPAC4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(C(COC6CCCCO6)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C39H36ClFN4O6S/c1-24-6-15-29(16-7-24)52(47,48)45-19-18-30-32(22-44(2)37(46)35(30)45)25-8-17-33-31(21-25)36(43-38(40)42-33)39(51-28-13-14-28,26-9-11-27(41)12-10-26)23-50-34-5-3-4-20-49-34/h6-12,15-19,21-22,28,34H,3-5,13-14,20,23H2,1-2H3
InChIKeyUNXKJQJCMWTHNR-UHFFFAOYSA-N
MW743.26 g/mol
LogP7.25
Rot. Bonds10

About 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 170962148) has the molecular formula C39H36ClFN4O6S and a molecular weight of 743.26 g/mol. Its IUPAC name is 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID170962148
Molecular FormulaC39H36ClFN4O6S
Molecular Weight743.26 g/mol
Exact Mass742.20
IUPAC Name4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(C(COC6CCCCO6)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C39H36ClFN4O6S/c1-24-6-15-29(16-7-24)52(47,48)45-19-18-30-32(22-44(2)37(46)35(30)45)25-8-17-33-31(21-25)36(43-38(40)42-33)39(51-28-13-14-28,26-9-11-27(41)12-10-26)23-50-34-5-3-4-20-49-34/h6-12,15-19,21-22,28,34H,3-5,13-14,20,23H2,1-2H3
InChIKeyUNXKJQJCMWTHNR-UHFFFAOYSA-N
XLogP7.25
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.26
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 170962148) is 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(C(COC6CCCCO6)(OC6CC6)c6ccc(F)cc6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is UNXKJQJCMWTHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClFN4O6S/c1-24-6-15-29(16-7-24)52(47,48)45-19-18-30-32(22-44(2)37(46)35(30)45)25-8-17-33-31(21-25)36(43-38(40)42-33)39(51-28-13-14-28,26-9-11-27(41)12-10-26)23-50-34-5-3-4-20-49-34/h6-12,15-19,21-22,28,34H,3-5,13-14,20,23H2,1-2H3.
What are the key properties of 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 743.26 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170962148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).