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

C18H22F2N4O2 — CID 167207263

IUPAC2-[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
SMILESO=C(O)CC1C2CN(c3nc(N4CCC4)nc4c3CCCC4(F)F)CC12
InChIInChI=1S/C18H22F2N4O2/c19-18(20)4-1-3-10-15(18)21-17(23-5-2-6-23)22-16(10)24-8-12-11(7-14(25)26)13(12)9-24/h11-13H,1-9H2,(H,25,26)
InChIKeyAGUQFKSCHRKHFY-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.27
Rot. Bonds4

About 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

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 (PubChem CID 167207263) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167207263
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name2-[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
SMILESO=C(O)CC1C2CN(c3nc(N4CCC4)nc4c3CCCC4(F)F)CC12
InChIInChI=1S/C18H22F2N4O2/c19-18(20)4-1-3-10-15(18)21-17(23-5-2-6-23)22-16(10)24-8-12-11(7-14(25)26)13(12)9-24/h11-13H,1-9H2,(H,25,26)
InChIKeyAGUQFKSCHRKHFY-UHFFFAOYSA-N
XLogP2.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC1C2CN(c3nc(N4CCC4)nc4c3CCCC4(F)F)CC12.
What is the InChIKey of 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?
The InChIKey is AGUQFKSCHRKHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c19-18(20)4-1-3-10-15(18)21-17(23-5-2-6-23)22-16(10)24-8-12-11(7-14(25)26)13(12)9-24/h11-13H,1-9H2,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 364.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167207263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).