(4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one

C23H37FN2O3 — CID 70138605

IUPAC(4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)CCN1CCOCC1
InChIInChI=1S/C23H37FN2O3/c1-23(2,24)10-8-19(21(27)9-11-26-12-14-29-15-13-26)17-22(28)20(25)16-18-6-4-3-5-7-18/h3-7,19-20,22,28H,8-17,25H2,1-2H3/t19-,20+,22+/m1/s1
InChIKeyHOJCKDPOOBHSFJ-URVUXULASA-N
MW408.56 g/mol
LogP2.74
Rot. Bonds12

About (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one

(4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one (PubChem CID 70138605) has the molecular formula C23H37FN2O3 and a molecular weight of 408.56 g/mol. Its IUPAC name is (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one.

Molecular Properties

Compound Name(4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one
PubChem CID70138605
Molecular FormulaC23H37FN2O3
Molecular Weight408.56 g/mol
Exact Mass408.28
IUPAC Name(4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)CCN1CCOCC1
InChIInChI=1S/C23H37FN2O3/c1-23(2,24)10-8-19(21(27)9-11-26-12-14-29-15-13-26)17-22(28)20(25)16-18-6-4-3-5-7-18/h3-7,19-20,22,28H,8-17,25H2,1-2H3/t19-,20+,22+/m1/s1
InChIKeyHOJCKDPOOBHSFJ-URVUXULASA-N
XLogP2.74
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one?
The IUPAC name of (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one (CID 70138605) is (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one.
What is the SMILES notation for (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one?
The canonical SMILES for (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one is CC(C)(F)CC[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)CCN1CCOCC1.
What is the InChIKey of (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one?
The InChIKey is HOJCKDPOOBHSFJ-URVUXULASA-N. The full InChI is InChI=1S/C23H37FN2O3/c1-23(2,24)10-8-19(21(27)9-11-26-12-14-29-15-13-26)17-22(28)20(25)16-18-6-4-3-5-7-18/h3-7,19-20,22,28H,8-17,25H2,1-2H3/t19-,20+,22+/m1/s1.
What are the key properties of (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one?
(4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one has a molecular weight of 408.56 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-7-amino-4-(3-fluoro-3-methylbutyl)-6-hydroxy-1-morpholin-4-yl-8-phenyloctan-3-one is sourced from PubChem (CID 70138605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).