(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol

C23H28F2N2O3 — CID 59423706

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
SMILESC=CCO[C@@H]1C[C@@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC)ccc21
InChIInChI=1S/C23H28F2N2O3/c1-3-6-30-23-12-21(19-11-17(29-2)4-5-18(19)23)27-13-22(28)20(26)9-14-7-15(24)10-16(25)8-14/h3-5,7-8,10-11,20-23,27-28H,1,6,9,12-13,26H2,2H3/t20-,21+,22+,23+/m0/s1
InChIKeySIFYIGXLEGUHRR-WBADGQHESA-N
MW418.48 g/mol
LogP3.18
Rot. Bonds10

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol (PubChem CID 59423706) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
PubChem CID59423706
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
SMILESC=CCO[C@@H]1C[C@@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC)ccc21
InChIInChI=1S/C23H28F2N2O3/c1-3-6-30-23-12-21(19-11-17(29-2)4-5-18(19)23)27-13-22(28)20(26)9-14-7-15(24)10-16(25)8-14/h3-5,7-8,10-11,20-23,27-28H,1,6,9,12-13,26H2,2H3/t20-,21+,22+,23+/m0/s1
InChIKeySIFYIGXLEGUHRR-WBADGQHESA-N
XLogP3.18
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol (CID 59423706) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol is C=CCO[C@@H]1C[C@@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OC)ccc21.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The InChIKey is SIFYIGXLEGUHRR-WBADGQHESA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-3-6-30-23-12-21(19-11-17(29-2)4-5-18(19)23)27-13-22(28)20(26)9-14-7-15(24)10-16(25)8-14/h3-5,7-8,10-11,20-23,27-28H,1,6,9,12-13,26H2,2H3/t20-,21+,22+,23+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol has a molecular weight of 418.48 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol is sourced from PubChem (CID 59423706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).