[(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C24H31FNO5P — CID 131953692

IUPAC[(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1ccc(C[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1F
InChIInChI=1S/C24H31FNO5P/c1-30-23-7-3-17(12-22(23)25)10-16-2-4-19-13-20(6-5-18(19)11-16)21-8-9-24(26,14-21)15-31-32(27,28)29/h3,5-7,12-13,16,21H,2,4,8-11,14-15,26H2,1H3,(H2,27,28,29)/t16-,21-,24+/m0/s1
InChIKeyXBAVBHBZHTVFNG-LYAKXMMSSA-N
MW463.49 g/mol
LogP4.26
Rot. Bonds7

About [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953692) has the molecular formula C24H31FNO5P and a molecular weight of 463.49 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953692
Molecular FormulaC24H31FNO5P
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name[(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1ccc(C[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1F
InChIInChI=1S/C24H31FNO5P/c1-30-23-7-3-17(12-22(23)25)10-16-2-4-19-13-20(6-5-18(19)11-16)21-8-9-24(26,14-21)15-31-32(27,28)29/h3,5-7,12-13,16,21H,2,4,8-11,14-15,26H2,1H3,(H2,27,28,29)/t16-,21-,24+/m0/s1
InChIKeyXBAVBHBZHTVFNG-LYAKXMMSSA-N
XLogP4.26
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953692) is [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COc1ccc(C[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1F.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is XBAVBHBZHTVFNG-LYAKXMMSSA-N. The full InChI is InChI=1S/C24H31FNO5P/c1-30-23-7-3-17(12-22(23)25)10-16-2-4-19-13-20(6-5-18(19)11-16)21-8-9-24(26,14-21)15-31-32(27,28)29/h3,5-7,12-13,16,21H,2,4,8-11,14-15,26H2,1H3,(H2,27,28,29)/t16-,21-,24+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 463.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).