tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C27H36BrFIN5O3 — CID 146862066

IUPACtert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC1CN(C)CCC1Oc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cc(I)c(Br)c(F)c2n1
InChIInChI=1S/C27H36BrFIN5O3/c1-16-13-33(5)9-6-19(16)37-24-31-22-17(12-18(30)20(28)21(22)29)23(32-24)34-10-7-27(8-11-34)14-35(15-27)25(36)38-26(2,3)4/h12,16,19H,6-11,13-15H2,1-5H3
InChIKeySKVWWSQVURBBIJ-UHFFFAOYSA-N
MW704.42 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 146862066) has the molecular formula C27H36BrFIN5O3 and a molecular weight of 704.42 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID146862066
Molecular FormulaC27H36BrFIN5O3
Molecular Weight704.42 g/mol
Exact Mass703.10
IUPAC Nametert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC1CN(C)CCC1Oc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cc(I)c(Br)c(F)c2n1
InChIInChI=1S/C27H36BrFIN5O3/c1-16-13-33(5)9-6-19(16)37-24-31-22-17(12-18(30)20(28)21(22)29)23(32-24)34-10-7-27(8-11-34)14-35(15-27)25(36)38-26(2,3)4/h12,16,19H,6-11,13-15H2,1-5H3
InChIKeySKVWWSQVURBBIJ-UHFFFAOYSA-N
XLogP5.69
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.42
LogP ≤ 55.69
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 146862066) is tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC1CN(C)CCC1Oc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cc(I)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is SKVWWSQVURBBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrFIN5O3/c1-16-13-33(5)9-6-19(16)37-24-31-22-17(12-18(30)20(28)21(22)29)23(32-24)34-10-7-27(8-11-34)14-35(15-27)25(36)38-26(2,3)4/h12,16,19H,6-11,13-15H2,1-5H3.
What are the key properties of tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 704.42 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-bromo-2-(1,3-dimethylpiperidin-4-yl)oxy-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 146862066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).