(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one

C23H28FNO3 — CID 118199400

IUPAC(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
SMILESCc1ccc(O[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO3/c1-15-6-12-19(13-7-15)28-22-5-3-4-21(25)23(26)27-16(2)20(22)14-17-8-10-18(24)11-9-17/h6-13,16,20-22H,3-5,14,25H2,1-2H3/t16-,20-,21-,22-/m0/s1
InChIKeyHWLDMABAMCOLTF-KPQYALRZSA-N
MW385.48 g/mol
LogP4.18
Rot. Bonds4

About (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one

(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one (PubChem CID 118199400) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
PubChem CID118199400
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
SMILESCc1ccc(O[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO3/c1-15-6-12-19(13-7-15)28-22-5-3-4-21(25)23(26)27-16(2)20(22)14-17-8-10-18(24)11-9-17/h6-13,16,20-22H,3-5,14,25H2,1-2H3/t16-,20-,21-,22-/m0/s1
InChIKeyHWLDMABAMCOLTF-KPQYALRZSA-N
XLogP4.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one (CID 118199400) is (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one is Cc1ccc(O[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one?
The InChIKey is HWLDMABAMCOLTF-KPQYALRZSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-15-6-12-19(13-7-15)28-22-5-3-4-21(25)23(26)27-16(2)20(22)14-17-8-10-18(24)11-9-17/h6-13,16,20-22H,3-5,14,25H2,1-2H3/t16-,20-,21-,22-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one has a molecular weight of 385.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one is sourced from PubChem (CID 118199400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).