tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C30H42BrFIN5O4 — CID 147088623

IUPACtert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)OCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C30H42BrFIN5O4/c1-19(2)40-15-14-36-10-6-20(7-11-36)41-27-34-25-21(16-22(33)23(31)24(25)32)26(35-27)37-12-8-30(9-13-37)17-38(18-30)28(39)42-29(3,4)5/h16,19-20H,6-15,17-18H2,1-5H3
InChIKeyBIIRNCFFRMGARR-UHFFFAOYSA-N
MW762.50 g/mol
LogP6.24
Rot. Bonds7

About tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 147088623) has the molecular formula C30H42BrFIN5O4 and a molecular weight of 762.50 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID147088623
Molecular FormulaC30H42BrFIN5O4
Molecular Weight762.50 g/mol
Exact Mass761.14
IUPAC Nametert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)OCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C30H42BrFIN5O4/c1-19(2)40-15-14-36-10-6-20(7-11-36)41-27-34-25-21(16-22(33)23(31)24(25)32)26(35-27)37-12-8-30(9-13-37)17-38(18-30)28(39)42-29(3,4)5/h16,19-20H,6-15,17-18H2,1-5H3
InChIKeyBIIRNCFFRMGARR-UHFFFAOYSA-N
XLogP6.24
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 147088623) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)OCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1.
What is the InChIKey of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is BIIRNCFFRMGARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrFIN5O4/c1-19(2)40-15-14-36-10-6-20(7-11-36)41-27-34-25-21(16-22(33)23(31)24(25)32)26(35-27)37-12-8-30(9-13-37)17-38(18-30)28(39)42-29(3,4)5/h16,19-20H,6-15,17-18H2,1-5H3.
What are the key properties of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 762.50 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 147088623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).