1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea

C23H28FN3O2 — CID 164630480

IUPAC1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea
SMILESCCN1CCO[C@H](CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2F)[C@H]1c1ccccc1
InChIInChI=1S/C23H28FN3O2/c1-2-27-12-13-29-20(22(27)16-8-4-3-5-9-16)15-25-23(28)26-21-18-11-7-6-10-17(18)14-19(21)24/h3-11,19-22H,2,12-15H2,1H3,(H2,25,26,28)/t19-,20+,21+,22+/m0/s1
InChIKeyPBCBKOYNDOKXCY-DXBBTUNJSA-N
MW397.49 g/mol
LogP3.38
Rot. Bonds5

About 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea

1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 164630480) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID164630480
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea
SMILESCCN1CCO[C@H](CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2F)[C@H]1c1ccccc1
InChIInChI=1S/C23H28FN3O2/c1-2-27-12-13-29-20(22(27)16-8-4-3-5-9-16)15-25-23(28)26-21-18-11-7-6-10-17(18)14-19(21)24/h3-11,19-22H,2,12-15H2,1H3,(H2,25,26,28)/t19-,20+,21+,22+/m0/s1
InChIKeyPBCBKOYNDOKXCY-DXBBTUNJSA-N
XLogP3.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea (CID 164630480) is 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea is CCN1CCO[C@H](CNC(=O)N[C@@H]2c3ccccc3C[C@@H]2F)[C@H]1c1ccccc1.
What is the InChIKey of 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is PBCBKOYNDOKXCY-DXBBTUNJSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-2-27-12-13-29-20(22(27)16-8-4-3-5-9-16)15-25-23(28)26-21-18-11-7-6-10-17(18)14-19(21)24/h3-11,19-22H,2,12-15H2,1H3,(H2,25,26,28)/t19-,20+,21+,22+/m0/s1.
What are the key properties of 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea?
1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 397.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-4-ethyl-3-phenylmorpholin-2-yl]methyl]-3-[(1R,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 164630480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).