(2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea

C35H42ClFN4O7 — CID 67547988

About (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea

(2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea (PubChem CID 67547988) has the molecular formula C35H42ClFN4O7 and a molecular weight of 685.19 g/mol. Its IUPAC name is (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea.

Molecular Properties

• Compound Name: (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
• PubChem CID: 67547988
• Molecular Formula: C35H42ClFN4O7
• Molecular Weight: 685.19 g/mol
• Exact Mass: 684.27
• IUPAC Name: (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
• SMILES: CC1CO[C@@H](CO)C(=O)N1Cc1ccccc1.C[C@@H]1CO[C@H](CCc2ccc(F)cc2)CN1C(=O)COc1ccc(Cl)cc1NC(N)=O
• InChI: InChI=1S/C22H25ClFN3O4.C13H17NO3/c1-14-12-30-18(8-4-15-2-6-17(24)7-3-15)11-27(14)21(28)13-31-20-9-5-16(23)10-19(20)26-22(25)29;1-10-9-17-12(8-15)13(16)14(10)7-11-5-3-2-4-6-11/h2-3,5-7,9-10,14,18H,4,8,11-13H2,1H3,(H3,25,26,29);2-6,10,12,15H,7-9H2,1H3/t14-,18-;10?,12-/m10/s1
• InChIKey: UYYBJQFJKVZDIW-ITUWAJAESA-N
• XLogP: 4.39
• TPSA: 143.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.19
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea?

The IUPAC name of (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea (CID 67547988) is (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea.

What is the SMILES notation for (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea?

The canonical SMILES for (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea is CC1CO[C@@H](CO)C(=O)N1Cc1ccccc1.C[C@@H]1CO[C@H](CCc2ccc(F)cc2)CN1C(=O)COc1ccc(Cl)cc1NC(N)=O.

What is the InChIKey of (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea?

The InChIKey is UYYBJQFJKVZDIW-ITUWAJAESA-N. The full InChI is InChI=1S/C22H25ClFN3O4.C13H17NO3/c1-14-12-30-18(8-4-15-2-6-17(24)7-3-15)11-27(14)21(28)13-31-20-9-5-16(23)10-19(20)26-22(25)29;1-10-9-17-12(8-15)13(16)14(10)7-11-5-3-2-4-6-11/h2-3,5-7,9-10,14,18H,4,8,11-13H2,1H3,(H3,25,26,29);2-6,10,12,15H,7-9H2,1H3/t14-,18-;10?,12-/m10/s1.

What are the key properties of (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea?

(2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea has a molecular weight of 685.19 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea is sourced from PubChem (CID 67547988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).