[7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane

C35H36Cl2F2N4O7 — CID 170712299

IUPAC[7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane
SMILESCC(C)(Nc1ccc2cc(COC(=O)C(Cl)Cl)c(=O)oc2c1)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12.CCC
InChIInChI=1S/C32H28Cl2F2N4O7.C3H8/c1-31(2,39-19-8-7-17-11-18(15-46-30(45)27(33)34)29(44)47-24(17)12-19)26(42)23-13-32(35,36)16-40(23)25(41)14-38-28(43)21-9-10-37-22-6-4-3-5-20(21)22;1-3-2/h3-12,23,27,39H,13-16H2,1-2H3,(H,38,43);3H2,1-2H3
InChIKeyQYQHEBYHCIZKTH-UHFFFAOYSA-N
MW733.60 g/mol
LogP6.03
Rot. Bonds10

About [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane

[7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane (PubChem CID 170712299) has the molecular formula C35H36Cl2F2N4O7 and a molecular weight of 733.60 g/mol. Its IUPAC name is [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane.

Molecular Properties

Compound Name[7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane
PubChem CID170712299
Molecular FormulaC35H36Cl2F2N4O7
Molecular Weight733.60 g/mol
Exact Mass732.19
IUPAC Name[7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane
SMILESCC(C)(Nc1ccc2cc(COC(=O)C(Cl)Cl)c(=O)oc2c1)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12.CCC
InChIInChI=1S/C32H28Cl2F2N4O7.C3H8/c1-31(2,39-19-8-7-17-11-18(15-46-30(45)27(33)34)29(44)47-24(17)12-19)26(42)23-13-32(35,36)16-40(23)25(41)14-38-28(43)21-9-10-37-22-6-4-3-5-20(21)22;1-3-2/h3-12,23,27,39H,13-16H2,1-2H3,(H,38,43);3H2,1-2H3
InChIKeyQYQHEBYHCIZKTH-UHFFFAOYSA-N
XLogP6.03
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane?
The IUPAC name of [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane (CID 170712299) is [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane.
What is the SMILES notation for [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane?
The canonical SMILES for [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane is CC(C)(Nc1ccc2cc(COC(=O)C(Cl)Cl)c(=O)oc2c1)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12.CCC.
What is the InChIKey of [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane?
The InChIKey is QYQHEBYHCIZKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F2N4O7.C3H8/c1-31(2,39-19-8-7-17-11-18(15-46-30(45)27(33)34)29(44)47-24(17)12-19)26(42)23-13-32(35,36)16-40(23)25(41)14-38-28(43)21-9-10-37-22-6-4-3-5-20(21)22;1-3-2/h3-12,23,27,39H,13-16H2,1-2H3,(H,38,43);3H2,1-2H3.
What are the key properties of [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane?
[7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane has a molecular weight of 733.60 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-oxochromen-3-yl]methyl 2,2-dichloroacetate;propane is sourced from PubChem (CID 170712299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).