tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H28FN5O5 — CID 88886929

IUPACtert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCOc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c(F)c1
InChIInChI=1S/C25H28FN5O5/c1-25(2,3)36-24(32)30-10-15-12-33-13-16(11-30)20(15)35-23-21-22(28-14-29-23)31(7-8-34-21)19-6-5-17(27-4)9-18(19)26/h5-6,9,14-16,20H,7-8,10-13H2,1-3H3
InChIKeyXUAKMUGYMLIUBI-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88886929) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID88886929
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Nametert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILES[C-]#[N+]c1ccc(N2CCOc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c(F)c1
InChIInChI=1S/C25H28FN5O5/c1-25(2,3)36-24(32)30-10-15-12-33-13-16(11-30)20(15)35-23-21-22(28-14-29-23)31(7-8-34-21)19-6-5-17(27-4)9-18(19)26/h5-6,9,14-16,20H,7-8,10-13H2,1-3H3
InChIKeyXUAKMUGYMLIUBI-UHFFFAOYSA-N
XLogP3.96
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88886929) is tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(N2CCOc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c(F)c1.
What is the InChIKey of tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is XUAKMUGYMLIUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-25(2,3)36-24(32)30-10-15-12-33-13-16(11-30)20(15)35-23-21-22(28-14-29-23)31(7-8-34-21)19-6-5-17(27-4)9-18(19)26/h5-6,9,14-16,20H,7-8,10-13H2,1-3H3.
What are the key properties of tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[8-(2-fluoro-4-isocyanophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88886929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).