2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide

C28H24F3N5O4 — CID 138504895

IUPAC2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(-c4cccnc4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2
InChIInChI=1S/C28H24F3N5O4/c1-16(35-13-20-11-21(14-35)39-20)26(37)34-24-10-19(5-7-25(24)40-28(29,30)31)36-15-33-23-9-17(4-6-22(23)27(36)38)18-3-2-8-32-12-18/h2-10,12,15-16,20-21H,11,13-14H2,1H3,(H,34,37)
InChIKeyNVRXCEKBPHODMC-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.15
Rot. Bonds6

About 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide

2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide (PubChem CID 138504895) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide
PubChem CID138504895
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(-c4cccnc4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2
InChIInChI=1S/C28H24F3N5O4/c1-16(35-13-20-11-21(14-35)39-20)26(37)34-24-10-19(5-7-25(24)40-28(29,30)31)36-15-33-23-9-17(4-6-22(23)27(36)38)18-3-2-8-32-12-18/h2-10,12,15-16,20-21H,11,13-14H2,1H3,(H,34,37)
InChIKeyNVRXCEKBPHODMC-UHFFFAOYSA-N
XLogP4.15
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide (CID 138504895) is 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide is CC(C(=O)Nc1cc(-n2cnc3cc(-c4cccnc4)ccc3c2=O)ccc1OC(F)(F)F)N1CC2CC(C1)O2.
What is the InChIKey of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is NVRXCEKBPHODMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-16(35-13-20-11-21(14-35)39-20)26(37)34-24-10-19(5-7-25(24)40-28(29,30)31)36-15-33-23-9-17(4-6-22(23)27(36)38)18-3-2-8-32-12-18/h2-10,12,15-16,20-21H,11,13-14H2,1H3,(H,34,37).
What are the key properties of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide?
2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 551.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 138504895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).