(E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one

C35H36F2N8O3 — CID 155630083

IUPAC(E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)/C=C/CF
InChIInChI=1S/C35H36F2N8O3/c1-22-6-3-7-23-15-39-17-27(30(22)23)32-31(37)33-28(18-40-32)34(44-11-12-45(25(19-44)16-38-2)29(46)8-4-9-36)42-35(41-33)47-13-5-10-43-20-26-14-24(43)21-48-26/h3-4,6-8,15,17-18,24-26H,5,9-14,16,19-21H2,1H3/b8-4+/t24-,25-,26-/m0/s1
InChIKeyKMHCWYZFHMFBFP-ZEAKTGJLSA-N
MW654.72 g/mol
LogP4.39
Rot. Bonds10

About (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one

(E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 155630083) has the molecular formula C35H36F2N8O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
PubChem CID155630083
Molecular FormulaC35H36F2N8O3
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name(E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)/C=C/CF
InChIInChI=1S/C35H36F2N8O3/c1-22-6-3-7-23-15-39-17-27(30(22)23)32-31(37)33-28(18-40-32)34(44-11-12-45(25(19-44)16-38-2)29(46)8-4-9-36)42-35(41-33)47-13-5-10-43-20-26-14-24(43)21-48-26/h3-4,6-8,15,17-18,24-26H,5,9-14,16,19-21H2,1H3/b8-4+/t24-,25-,26-/m0/s1
InChIKeyKMHCWYZFHMFBFP-ZEAKTGJLSA-N
XLogP4.39
TPSA101.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one with MolForge

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Related Compounds

US20250019387, Example 187
CID 168261406
US20240109893, Example 3
CID 162719733
US20240109893, Example 1
CID 162719747
US20240109893, Example 2
CID 162719756
US20240109893, Example 877
CID 167139364
US20240109893, Example 873
CID 167139495
US20240109893, Example 879
CID 167139554
US20240109893, Example 10
CID 167139861
US20250019387, Example 253
CID 168260115
US20250019387, Example 241
CID 168260123
US20250019387, Example 206
CID 168260129
US20250019387, Example 192
CID 168260146

Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one (CID 155630083) is (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)/C=C/CF.
What is the InChIKey of (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is KMHCWYZFHMFBFP-ZEAKTGJLSA-N. The full InChI is InChI=1S/C35H36F2N8O3/c1-22-6-3-7-23-15-39-17-27(30(22)23)32-31(37)33-28(18-40-32)34(44-11-12-45(25(19-44)16-38-2)29(46)8-4-9-36)42-35(41-33)47-13-5-10-43-20-26-14-24(43)21-48-26/h3-4,6-8,15,17-18,24-26H,5,9-14,16,19-21H2,1H3/b8-4+/t24-,25-,26-/m0/s1.
What are the key properties of (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?
(E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 654.72 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-1-[(2R)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 155630083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).