tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate

C20H21Cl2FN4O3 — CID 172516584

IUPACtert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOc1cc(Cl)c(F)c2nc(Cl)nc(N3CC4C=CC(C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H21Cl2FN4O3/c1-20(2,3)30-19(28)27-10-5-6-11(27)9-26(8-10)17-14-13(29-4)7-12(21)15(23)16(14)24-18(22)25-17/h5-7,10-11H,8-9H2,1-4H3
InChIKeyXKEIVQZOYMJAAL-UHFFFAOYSA-N
MW455.32 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate

tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 172516584) has the molecular formula C20H21Cl2FN4O3 and a molecular weight of 455.32 g/mol. Its IUPAC name is tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID172516584
Molecular FormulaC20H21Cl2FN4O3
Molecular Weight455.32 g/mol
Exact Mass454.10
IUPAC Nametert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOc1cc(Cl)c(F)c2nc(Cl)nc(N3CC4C=CC(C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H21Cl2FN4O3/c1-20(2,3)30-19(28)27-10-5-6-11(27)9-26(8-10)17-14-13(29-4)7-12(21)15(23)16(14)24-18(22)25-17/h5-7,10-11H,8-9H2,1-4H3
InChIKeyXKEIVQZOYMJAAL-UHFFFAOYSA-N
XLogP4.45
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624232
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175744417
tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624337
tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 172516584) is tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate is COc1cc(Cl)c(F)c2nc(Cl)nc(N3CC4C=CC(C3)N4C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is XKEIVQZOYMJAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN4O3/c1-20(2,3)30-19(28)27-10-5-6-11(27)9-26(8-10)17-14-13(29-4)7-12(21)15(23)16(14)24-18(22)25-17/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 455.32 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 172516584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).