(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide

C27H28F2N2O5 — CID 24783889

IUPAC(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESCOc1cnc2cccc([C@@H](O)C[C@@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@@H](CO)O3)c2c1
InChIInChI=1S/C27H28F2N2O5/c1-35-19-12-21-20(3-2-4-23(21)30-14-19)25(33)13-18-7-9-24(26(15-32)36-18)31-27(34)10-5-16-11-17(28)6-8-22(16)29/h2-6,8,10-12,14,18,24-26,32-33H,7,9,13,15H2,1H3,(H,31,34)/b10-5+/t18-,24+,25-,26+/m0/s1
InChIKeyLVUYRJMVDYDNBC-AFRREOOTSA-N
MW498.53 g/mol
LogP3.68
Rot. Bonds8

About (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide (PubChem CID 24783889) has the molecular formula C27H28F2N2O5 and a molecular weight of 498.53 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide
PubChem CID24783889
Molecular FormulaC27H28F2N2O5
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESCOc1cnc2cccc([C@@H](O)C[C@@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@@H](CO)O3)c2c1
InChIInChI=1S/C27H28F2N2O5/c1-35-19-12-21-20(3-2-4-23(21)30-14-19)25(33)13-18-7-9-24(26(15-32)36-18)31-27(34)10-5-16-11-17(28)6-8-22(16)29/h2-6,8,10-12,14,18,24-26,32-33H,7,9,13,15H2,1H3,(H,31,34)/b10-5+/t18-,24+,25-,26+/m0/s1
InChIKeyLVUYRJMVDYDNBC-AFRREOOTSA-N
XLogP3.68
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide (CID 24783889) is (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide is COc1cnc2cccc([C@@H](O)C[C@@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)ccc4F)[C@@H](CO)O3)c2c1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The InChIKey is LVUYRJMVDYDNBC-AFRREOOTSA-N. The full InChI is InChI=1S/C27H28F2N2O5/c1-35-19-12-21-20(3-2-4-23(21)30-14-19)25(33)13-18-7-9-24(26(15-32)36-18)31-27(34)10-5-16-11-17(28)6-8-22(16)29/h2-6,8,10-12,14,18,24-26,32-33H,7,9,13,15H2,1H3,(H,31,34)/b10-5+/t18-,24+,25-,26+/m0/s1.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide has a molecular weight of 498.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide is sourced from PubChem (CID 24783889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).