(E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one

C34H37F2N7O3 — CID 155233347

IUPAC(E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one
SMILESC/C(=C\CF)C(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CC1
InChIInChI=1S/C34H37F2N7O3/c1-21-5-3-6-23-16-37-17-26(28(21)23)30-29(36)31-27(18-38-30)32(41-10-12-42(13-11-41)33(44)22(2)7-8-35)40-34(39-31)45-14-4-9-43-19-25-15-24(43)20-46-25/h3,5-7,16-18,24-25H,4,8-15,19-20H2,1-2H3/b22-7+/t24-,25-/m0/s1
InChIKeyMGFSNXJLAVBCHN-FRBMAIPNSA-N
MW629.71 g/mol
LogP4.49
Rot. Bonds9

About (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one

(E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one (PubChem CID 155233347) has the molecular formula C34H37F2N7O3 and a molecular weight of 629.71 g/mol. Its IUPAC name is (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one
PubChem CID155233347
Molecular FormulaC34H37F2N7O3
Molecular Weight629.71 g/mol
Exact Mass629.29
IUPAC Name(E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one
SMILESC/C(=C\CF)C(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CC1
InChIInChI=1S/C34H37F2N7O3/c1-21-5-3-6-23-16-37-17-26(28(21)23)30-29(36)31-27(18-38-30)32(41-10-12-42(13-11-41)33(44)22(2)7-8-35)40-34(39-31)45-14-4-9-43-19-25-15-24(43)20-46-25/h3,5-7,16-18,24-25H,4,8-15,19-20H2,1-2H3/b22-7+/t24-,25-/m0/s1
InChIKeyMGFSNXJLAVBCHN-FRBMAIPNSA-N
XLogP4.49
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one?
The IUPAC name of (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one (CID 155233347) is (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one is C/C(=C\CF)C(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CC1.
What is the InChIKey of (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one?
The InChIKey is MGFSNXJLAVBCHN-FRBMAIPNSA-N. The full InChI is InChI=1S/C34H37F2N7O3/c1-21-5-3-6-23-16-37-17-26(28(21)23)30-29(36)31-27(18-38-30)32(41-10-12-42(13-11-41)33(44)22(2)7-8-35)40-34(39-31)45-14-4-9-43-19-25-15-24(43)20-46-25/h3,5-7,16-18,24-25H,4,8-15,19-20H2,1-2H3/b22-7+/t24-,25-/m0/s1.
What are the key properties of (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one?
(E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one has a molecular weight of 629.71 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-1-[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]piperazin-1-yl]-2-methylbut-2-en-1-one is sourced from PubChem (CID 155233347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).