5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C22H22ClF2N3O3 — CID 137416022

IUPAC5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCC5C(C4)C5(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H22ClF2N3O3/c23-14-8-11-9-15(19(29)28-7-4-12-13(10-28)22(12,24)25)31-18(11)16-17(14)26-20(30)27-21(16)5-2-1-3-6-21/h8-9,12-13H,1-7,10H2,(H2,26,27,30)
InChIKeySNXFHPCFNXGHTE-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.11
Rot. Bonds1

About 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416022) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416022
Molecular FormulaC22H22ClF2N3O3
Molecular Weight449.89 g/mol
Exact Mass449.13
IUPAC Name5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCC5C(C4)C5(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H22ClF2N3O3/c23-14-8-11-9-15(19(29)28-7-4-12-13(10-28)22(12,24)25)31-18(11)16-17(14)26-20(30)27-21(16)5-2-1-3-6-21/h8-9,12-13H,1-7,10H2,(H2,26,27,30)
InChIKeySNXFHPCFNXGHTE-UHFFFAOYSA-N
XLogP5.11
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-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-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416022) is 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CCC5C(C4)C5(F)F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is SNXFHPCFNXGHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c23-14-8-11-9-15(19(29)28-7-4-12-13(10-28)22(12,24)25)31-18(11)16-17(14)26-20(30)27-21(16)5-2-1-3-6-21/h8-9,12-13H,1-7,10H2,(H2,26,27,30).
What are the key properties of 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 449.89 g/mol, XLogP of 5.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(7,7-difluoro-3-azabicyclo[4.1.0]heptane-3-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).