5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C21H20ClF2N3O3 — CID 137415841

IUPAC5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CC5C(C4)C5(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H20ClF2N3O3/c22-13-6-10-7-14(18(28)27-8-11-12(9-27)21(11,23)24)30-17(10)15-16(13)25-19(29)26-20(15)4-2-1-3-5-20/h6-7,11-12H,1-5,8-9H2,(H2,25,26,29)
InChIKeyVGULJEWMTKDLLT-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.72
Rot. Bonds1

About 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415841) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415841
Molecular FormulaC21H20ClF2N3O3
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CC5C(C4)C5(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H20ClF2N3O3/c22-13-6-10-7-14(18(28)27-8-11-12(9-27)21(11,23)24)30-17(10)15-16(13)25-19(29)26-20(15)4-2-1-3-5-20/h6-7,11-12H,1-5,8-9H2,(H2,25,26,29)
InChIKeyVGULJEWMTKDLLT-UHFFFAOYSA-N
XLogP4.72
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415841) is 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CC5C(C4)C5(F)F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is VGULJEWMTKDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c22-13-6-10-7-14(18(28)27-8-11-12(9-27)21(11,23)24)30-17(10)15-16(13)25-19(29)26-20(15)4-2-1-3-5-20/h6-7,11-12H,1-5,8-9H2,(H2,25,26,29).
What are the key properties of 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 435.86 g/mol, XLogP of 4.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).