(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H25FN6O4 — CID 88886919

IUPAC(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILES[C-]#[N+]c1ccc(-n2c(C)nc3c(OC4C5COCC4CN(C(=O)OC4(C)CC4)C5)ncnc32)c(F)c1
InChIInChI=1S/C25H25FN6O4/c1-14-30-20-22(32(14)19-5-4-17(27-3)8-18(19)26)28-13-29-23(20)35-21-15-9-31(10-16(21)12-34-11-15)24(33)36-25(2)6-7-25/h4-5,8,13,15-16,21H,6-7,9-12H2,1-2H3
InChIKeyWIRJDQIALRCWOA-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.83
Rot. Bonds4

About (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88886919) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID88886919
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILES[C-]#[N+]c1ccc(-n2c(C)nc3c(OC4C5COCC4CN(C(=O)OC4(C)CC4)C5)ncnc32)c(F)c1
InChIInChI=1S/C25H25FN6O4/c1-14-30-20-22(32(14)19-5-4-17(27-3)8-18(19)26)28-13-29-23(20)35-21-15-9-31(10-16(21)12-34-11-15)24(33)36-25(2)6-7-25/h4-5,8,13,15-16,21H,6-7,9-12H2,1-2H3
InChIKeyWIRJDQIALRCWOA-UHFFFAOYSA-N
XLogP3.83
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88886919) is (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(-n2c(C)nc3c(OC4C5COCC4CN(C(=O)OC4(C)CC4)C5)ncnc32)c(F)c1.
What is the InChIKey of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is WIRJDQIALRCWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-14-30-20-22(32(14)19-5-4-17(27-3)8-18(19)26)28-13-29-23(20)35-21-15-9-31(10-16(21)12-34-11-15)24(33)36-25(2)6-7-25/h4-5,8,13,15-16,21H,6-7,9-12H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[9-(2-fluoro-4-isocyanophenyl)-8-methylpurin-6-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88886919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).