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

C33H35F2N7O3 — CID 155233195

IUPAC2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@@]3(C)CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CC1
InChIInChI=1S/C33H35F2N7O3/c1-20-6-4-7-22-15-36-16-24(26(20)22)28-27(35)29-25(17-37-28)30(40-9-11-41(12-10-40)31(43)21(2)34)39-32(38-29)44-13-5-8-42-18-23-14-33(42,3)19-45-23/h4,6-7,15-17,23H,2,5,8-14,18-19H2,1,3H3/t23-,33-/m0/s1
InChIKeyDEAABMNSXJRXED-WYOOIXGGSA-N
MW615.69 g/mol
LogP4.45
Rot. Bonds8

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

2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155233195) has the molecular formula C33H35F2N7O3 and a molecular weight of 615.69 g/mol. Its IUPAC name is 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155233195
Molecular FormulaC33H35F2N7O3
Molecular Weight615.69 g/mol
Exact Mass615.28
IUPAC Name2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@@]3(C)CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CC1
InChIInChI=1S/C33H35F2N7O3/c1-20-6-4-7-22-15-36-16-24(26(20)22)28-27(35)29-25(17-37-28)30(40-9-11-41(12-10-40)31(43)21(2)34)39-32(38-29)44-13-5-8-42-18-23-14-33(42,3)19-45-23/h4,6-7,15-17,23H,2,5,8-14,18-19H2,1,3H3/t23-,33-/m0/s1
InChIKeyDEAABMNSXJRXED-WYOOIXGGSA-N
XLogP4.45
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.69
LogP ≤ 54.45
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 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155233195) is 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@@]3(C)CO4)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CC1.
What is the InChIKey of 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DEAABMNSXJRXED-WYOOIXGGSA-N. The full InChI is InChI=1S/C33H35F2N7O3/c1-20-6-4-7-22-15-36-16-24(26(20)22)28-27(35)29-25(17-37-28)30(40-9-11-41(12-10-40)31(43)21(2)34)39-32(38-29)44-13-5-8-42-18-23-14-33(42,3)19-45-23/h4,6-7,15-17,23H,2,5,8-14,18-19H2,1,3H3/t23-,33-/m0/s1.
What are the key properties of 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 615.69 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155233195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).