methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C20H24F4N4O2 — CID 155039392

IUPACmethyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCCC4(F)F)C[C@@H]12
InChIInChI=1S/C20H24F4N4O2/c1-10-20(23,24)9-28(10)18-25-16-11(4-3-5-19(16,21)22)17(26-18)27-7-13-12(14(13)8-27)6-15(29)30-2/h10,12-14H,3-9H2,1-2H3/t10?,12?,13-,14+
InChIKeyOTKCBBUITABTFE-SPJWRBLHSA-N
MW428.43 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 155039392) has the molecular formula C20H24F4N4O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID155039392
Molecular FormulaC20H24F4N4O2
Molecular Weight428.43 g/mol
Exact Mass428.18
IUPAC Namemethyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCCC4(F)F)C[C@@H]12
InChIInChI=1S/C20H24F4N4O2/c1-10-20(23,24)9-28(10)18-25-16-11(4-3-5-19(16,21)22)17(26-18)27-7-13-12(14(13)8-27)6-15(29)30-2/h10,12-14H,3-9H2,1-2H3/t10?,12?,13-,14+
InChIKeyOTKCBBUITABTFE-SPJWRBLHSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 155039392) is methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCCC4(F)F)C[C@@H]12.
What is the InChIKey of methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is OTKCBBUITABTFE-SPJWRBLHSA-N. The full InChI is InChI=1S/C20H24F4N4O2/c1-10-20(23,24)9-28(10)18-25-16-11(4-3-5-19(16,21)22)17(26-18)27-7-13-12(14(13)8-27)6-15(29)30-2/h10,12-14H,3-9H2,1-2H3/t10?,12?,13-,14+.
What are the key properties of methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 428.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 155039392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).