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

C17H21F2N3O2S — CID 154663274

IUPACmethyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3nc(SC)nc4c3CCCC4(F)F)CC12
InChIInChI=1S/C17H21F2N3O2S/c1-24-13(23)6-10-11-7-22(8-12(10)11)15-9-4-3-5-17(18,19)14(9)20-16(21-15)25-2/h10-12H,3-8H2,1-2H3
InChIKeyCIZFQDJVZQQATR-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.87
Rot. Bonds4

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

methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 154663274) has the molecular formula C17H21F2N3O2S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID154663274
Molecular FormulaC17H21F2N3O2S
Molecular Weight369.44 g/mol
Exact Mass369.13
IUPAC Namemethyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3nc(SC)nc4c3CCCC4(F)F)CC12
InChIInChI=1S/C17H21F2N3O2S/c1-24-13(23)6-10-11-7-22(8-12(10)11)15-9-4-3-5-17(18,19)14(9)20-16(21-15)25-2/h10-12H,3-8H2,1-2H3
InChIKeyCIZFQDJVZQQATR-UHFFFAOYSA-N
XLogP2.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[1-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-yl]acetate
CID 164544754
methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 157021083
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
methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 166877667
methyl 2-[(1S,5R)-3-(2-chloro-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
CID 164960158
methyl 2-[(1S,5R)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 164724876
methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 165063831
methyl 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]acetate
CID 164544789
1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958212
2-[3-[2-(azetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167207263
methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate
CID 164544783
1-[(1S,5R)-3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 154663274) is methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1C2CN(c3nc(SC)nc4c3CCCC4(F)F)CC12.
What is the InChIKey of methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is CIZFQDJVZQQATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2S/c1-24-13(23)6-10-11-7-22(8-12(10)11)15-9-4-3-5-17(18,19)14(9)20-16(21-15)25-2/h10-12H,3-8H2,1-2H3.
What are the key properties of methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 369.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 154663274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).