tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate

C18H21ClFN3O3 — CID 87832135

IUPACtert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc3nc(Cl)ncc23)CC1
InChIInChI=1S/C18H21ClFN3O3/c1-18(2,3)26-17(24)23-6-4-12(5-7-23)25-15-9-11(20)8-14-13(15)10-21-16(19)22-14/h8-10,12H,4-7H2,1-3H3
InChIKeyNGWSFUSGAPHVKE-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate

tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate (PubChem CID 87832135) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate
PubChem CID87832135
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Nametert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc3nc(Cl)ncc23)CC1
InChIInChI=1S/C18H21ClFN3O3/c1-18(2,3)26-17(24)23-6-4-12(5-7-23)25-15-9-11(20)8-14-13(15)10-21-16(19)22-14/h8-10,12H,4-7H2,1-3H3
InChIKeyNGWSFUSGAPHVKE-UHFFFAOYSA-N
XLogP4.20
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate (CID 87832135) is tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc3nc(Cl)ncc23)CC1.
What is the InChIKey of tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate?
The InChIKey is NGWSFUSGAPHVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3/c1-18(2,3)26-17(24)23-6-4-12(5-7-23)25-15-9-11(20)8-14-13(15)10-21-16(19)22-14/h8-10,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate?
tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate has a molecular weight of 381.84 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 87832135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).