4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine

C33H38BrFIN5O2 — CID 167216482

IUPAC4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine
SMILESCC(C)(c1ccccc1)N1CC2C=CC1CN(c1nc(OC3CCC3CN3CCOCC3)nc3c(I)c(Br)c(F)cc13)C2
InChIInChI=1S/C33H38BrFIN5O2/c1-33(2,23-6-4-3-5-7-23)41-18-21-8-10-24(41)20-40(17-21)31-25-16-26(35)28(34)29(36)30(25)37-32(38-31)43-27-11-9-22(27)19-39-12-14-42-15-13-39/h3-8,10,16,21-22,24,27H,9,11-15,17-20H2,1-2H3
InChIKeyIOVYNEVWJGXOKZ-UHFFFAOYSA-N
MW762.51 g/mol
LogP6.24
Rot. Bonds7

About 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine

4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine (PubChem CID 167216482) has the molecular formula C33H38BrFIN5O2 and a molecular weight of 762.51 g/mol. Its IUPAC name is 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine
PubChem CID167216482
Molecular FormulaC33H38BrFIN5O2
Molecular Weight762.51 g/mol
Exact Mass761.12
IUPAC Name4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine
SMILESCC(C)(c1ccccc1)N1CC2C=CC1CN(c1nc(OC3CCC3CN3CCOCC3)nc3c(I)c(Br)c(F)cc13)C2
InChIInChI=1S/C33H38BrFIN5O2/c1-33(2,23-6-4-3-5-7-23)41-18-21-8-10-24(41)20-40(17-21)31-25-16-26(35)28(34)29(36)30(25)37-32(38-31)43-27-11-9-22(27)19-39-12-14-42-15-13-39/h3-8,10,16,21-22,24,27H,9,11-15,17-20H2,1-2H3
InChIKeyIOVYNEVWJGXOKZ-UHFFFAOYSA-N
XLogP6.24
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.51
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine?
The IUPAC name of 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine (CID 167216482) is 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine?
The canonical SMILES for 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine is CC(C)(c1ccccc1)N1CC2C=CC1CN(c1nc(OC3CCC3CN3CCOCC3)nc3c(I)c(Br)c(F)cc13)C2.
What is the InChIKey of 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine?
The InChIKey is IOVYNEVWJGXOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrFIN5O2/c1-33(2,23-6-4-3-5-7-23)41-18-21-8-10-24(41)20-40(17-21)31-25-16-26(35)28(34)29(36)30(25)37-32(38-31)43-27-11-9-22(27)19-39-12-14-42-15-13-39/h3-8,10,16,21-22,24,27H,9,11-15,17-20H2,1-2H3.
What are the key properties of 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine?
4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine has a molecular weight of 762.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[7-bromo-6-fluoro-8-iodo-4-[6-(2-phenylpropan-2-yl)-3,6-diazabicyclo[3.2.2]non-8-en-3-yl]quinazolin-2-yl]oxycyclobutyl]methyl]morpholine is sourced from PubChem (CID 167216482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).