[2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C38H54F2N4O6 — CID 123709393

IUPAC[2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCCC1CCN(C(=O)C(CC(C)(C)C)NC(=O)OC2CCCC2CCC2CC2C(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C1C(=O)C(C)C
InChIInChI=1S/C38H54F2N4O6/c1-8-22-16-17-44(31(22)32(45)21(2)3)35(47)29(20-37(4,5)6)43-36(48)50-30-11-9-10-23(30)12-13-24-18-26(24)38(39,40)33-34(46)42-28-19-25(49-7)14-15-27(28)41-33/h14-15,19,21-24,26,29-31H,8-13,16-18,20H2,1-7H3,(H,42,46)(H,43,48)
InChIKeyMVHQUKQDNGYIJG-UHFFFAOYSA-N
MW700.87 g/mol
LogP6.99
Rot. Bonds13

About [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

[2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 123709393) has the molecular formula C38H54F2N4O6 and a molecular weight of 700.87 g/mol. Its IUPAC name is [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name[2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
PubChem CID123709393
Molecular FormulaC38H54F2N4O6
Molecular Weight700.87 g/mol
Exact Mass700.40
IUPAC Name[2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCCC1CCN(C(=O)C(CC(C)(C)C)NC(=O)OC2CCCC2CCC2CC2C(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C1C(=O)C(C)C
InChIInChI=1S/C38H54F2N4O6/c1-8-22-16-17-44(31(22)32(45)21(2)3)35(47)29(20-37(4,5)6)43-36(48)50-30-11-9-10-23(30)12-13-24-18-26(24)38(39,40)33-34(46)42-28-19-25(49-7)14-15-27(28)41-33/h14-15,19,21-24,26,29-31H,8-13,16-18,20H2,1-7H3,(H,42,46)(H,43,48)
InChIKeyMVHQUKQDNGYIJG-UHFFFAOYSA-N
XLogP6.99
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 123709393) is [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is CCC1CCN(C(=O)C(CC(C)(C)C)NC(=O)OC2CCCC2CCC2CC2C(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C1C(=O)C(C)C.
What is the InChIKey of [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MVHQUKQDNGYIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54F2N4O6/c1-8-22-16-17-44(31(22)32(45)21(2)3)35(47)29(20-37(4,5)6)43-36(48)50-30-11-9-10-23(30)12-13-24-18-26(24)38(39,40)33-34(46)42-28-19-25(49-7)14-15-27(28)41-33/h14-15,19,21-24,26,29-31H,8-13,16-18,20H2,1-7H3,(H,42,46)(H,43,48).
What are the key properties of [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
[2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 700.87 g/mol, XLogP of 6.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123709393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).