(4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea

C24H26F2N4O4 — CID 160899447

IUPAC(4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea
SMILESCNC(=O)NC1(c2nc3ccc(C)cc3o2)CC1.COc1cc(F)c([C@@H]2CNC(=O)C2)c(F)c1
InChIInChI=1S/C13H15N3O2.C11H11F2NO2/c1-8-3-4-9-10(7-8)18-11(15-9)13(5-6-13)16-12(17)14-2;1-16-7-3-8(12)11(9(13)4-7)6-2-10(15)14-5-6/h3-4,7H,5-6H2,1-2H3,(H2,14,16,17);3-4,6H,2,5H2,1H3,(H,14,15)/t;6-/m.0/s1
InChIKeySPHODMUWNCUZAR-ZCMDIHMWSA-N
MW472.49 g/mol
LogP3.63
Rot. Bonds4

About (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea

(4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea (PubChem CID 160899447) has the molecular formula C24H26F2N4O4 and a molecular weight of 472.49 g/mol. Its IUPAC name is (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea.

Molecular Properties

Compound Name(4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea
PubChem CID160899447
Molecular FormulaC24H26F2N4O4
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Name(4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea
SMILESCNC(=O)NC1(c2nc3ccc(C)cc3o2)CC1.COc1cc(F)c([C@@H]2CNC(=O)C2)c(F)c1
InChIInChI=1S/C13H15N3O2.C11H11F2NO2/c1-8-3-4-9-10(7-8)18-11(15-9)13(5-6-13)16-12(17)14-2;1-16-7-3-8(12)11(9(13)4-7)6-2-10(15)14-5-6/h3-4,7H,5-6H2,1-2H3,(H2,14,16,17);3-4,6H,2,5H2,1H3,(H,14,15)/t;6-/m.0/s1
InChIKeySPHODMUWNCUZAR-ZCMDIHMWSA-N
XLogP3.63
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea?
The IUPAC name of (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea (CID 160899447) is (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea.
What is the SMILES notation for (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea?
The canonical SMILES for (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea is CNC(=O)NC1(c2nc3ccc(C)cc3o2)CC1.COc1cc(F)c([C@@H]2CNC(=O)C2)c(F)c1.
What is the InChIKey of (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea?
The InChIKey is SPHODMUWNCUZAR-ZCMDIHMWSA-N. The full InChI is InChI=1S/C13H15N3O2.C11H11F2NO2/c1-8-3-4-9-10(7-8)18-11(15-9)13(5-6-13)16-12(17)14-2;1-16-7-3-8(12)11(9(13)4-7)6-2-10(15)14-5-6/h3-4,7H,5-6H2,1-2H3,(H2,14,16,17);3-4,6H,2,5H2,1H3,(H,14,15)/t;6-/m.0/s1.
What are the key properties of (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea?
(4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea has a molecular weight of 472.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea is sourced from PubChem (CID 160899447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).