tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane

C32H45BrClF2N5O4 — CID 157295460

About tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane

tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane (PubChem CID 157295460) has the molecular formula C32H45BrClF2N5O4 and a molecular weight of 717.10 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane
• PubChem CID: 157295460
• Molecular Formula: C32H45BrClF2N5O4
• Molecular Weight: 717.10 g/mol
• Exact Mass: 715.23
• IUPAC Name: tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane
• SMILES: C.CCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(Cl)c(Br)c(OC4CC(F)(F)C4)c3n2)CC1
• InChI: InChI=1S/C31H41BrClF2N5O4.CH4/c1-5-38-10-6-19(7-11-38)43-27-36-24-21(14-22(33)23(32)25(24)42-20-15-31(34,35)16-20)26(37-27)39-12-8-30(9-13-39)17-40(18-30)28(41)44-29(2,3)4;/h14,19-20H,5-13,15-18H2,1-4H3;1H4
• InChIKey: BBHHBKIZIKDEJO-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.10
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane?

The IUPAC name of tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane (CID 157295460) is tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane.

What is the SMILES notation for tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane?

The canonical SMILES for tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane is C.CCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(Cl)c(Br)c(OC4CC(F)(F)C4)c3n2)CC1.

What is the InChIKey of tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane?

The InChIKey is BBHHBKIZIKDEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrClF2N5O4.CH4/c1-5-38-10-6-19(7-11-38)43-27-36-24-21(14-22(33)23(32)25(24)42-20-15-31(34,35)16-20)26(37-27)39-12-8-30(9-13-39)17-40(18-30)28(41)44-29(2,3)4;/h14,19-20H,5-13,15-18H2,1-4H3;1H4.

What are the key properties of tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane?

tert-butyl 7-[7-bromo-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane has a molecular weight of 717.10 g/mol, XLogP of 7.56, 6 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-6-chloro-8-(3,3-difluorocyclobutyl)oxy-2-(1-ethylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;methane is sourced from PubChem (CID 157295460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).