tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C27H36BrClFN5O3 — CID 139508315

IUPACtert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(Cl)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C27H36BrClFN5O3/c1-5-33-10-6-17(7-11-33)37-24-31-22-18(14-19(29)20(28)21(22)30)23(32-24)34-12-8-27(9-13-34)15-35(16-27)25(36)38-26(2,3)4/h14,17H,5-13,15-16H2,1-4H3
InChIKeyHKJUISSHSBQRLQ-UHFFFAOYSA-N
MW612.97 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508315) has the molecular formula C27H36BrClFN5O3 and a molecular weight of 612.97 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139508315
Molecular FormulaC27H36BrClFN5O3
Molecular Weight612.97 g/mol
Exact Mass611.17
IUPAC Nametert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(Cl)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C27H36BrClFN5O3/c1-5-33-10-6-17(7-11-33)37-24-31-22-18(14-19(29)20(28)21(22)30)23(32-24)34-12-8-27(9-13-34)15-35(16-27)25(36)38-26(2,3)4/h14,17H,5-13,15-16H2,1-4H3
InChIKeyHKJUISSHSBQRLQ-UHFFFAOYSA-N
XLogP5.89
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.97
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347
Tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010349
4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508315) is tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(Cl)c(Br)c(F)c3n2)CC1.
What is the InChIKey of tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is HKJUISSHSBQRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrClFN5O3/c1-5-33-10-6-17(7-11-33)37-24-31-22-18(14-19(29)20(28)21(22)30)23(32-24)34-12-8-27(9-13-34)15-35(16-27)25(36)38-26(2,3)4/h14,17H,5-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[7-bromo-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 612.97 g/mol, XLogP of 5.89, 4 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-6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoroquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).