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

C23H24ClF2N3O3 — CID 142516429

IUPAC5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESC[C@@]12CCN(C(=O)c3cc4cc(Cl)c5c(c4o3)C3(CCCCC3)NC(=O)N5)C[C@@H]1C2(F)F
InChIInChI=1S/C23H24ClF2N3O3/c1-21-7-8-29(11-15(21)23(21,25)26)19(30)14-10-12-9-13(24)17-16(18(12)32-14)22(28-20(31)27-17)5-3-2-4-6-22/h9-10,15H,2-8,11H2,1H3,(H2,27,28,31)/t15-,21+/m0/s1
InChIKeyJKICOEAEODXACF-YCRPNKLZSA-N
MW463.91 g/mol
LogP5.50
Rot. Bonds1

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

5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 142516429) has the molecular formula C23H24ClF2N3O3 and a molecular weight of 463.91 g/mol. Its IUPAC name is 5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-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-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID142516429
Molecular FormulaC23H24ClF2N3O3
Molecular Weight463.91 g/mol
Exact Mass463.15
IUPAC Name5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESC[C@@]12CCN(C(=O)c3cc4cc(Cl)c5c(c4o3)C3(CCCCC3)NC(=O)N5)C[C@@H]1C2(F)F
InChIInChI=1S/C23H24ClF2N3O3/c1-21-7-8-29(11-15(21)23(21,25)26)19(30)14-10-12-9-13(24)17-16(18(12)32-14)22(28-20(31)27-17)5-3-2-4-6-22/h9-10,15H,2-8,11H2,1H3,(H2,27,28,31)/t15-,21+/m0/s1
InChIKeyJKICOEAEODXACF-YCRPNKLZSA-N
XLogP5.50
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.91
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-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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Related Compounds

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CID 137416022
US11685745, Example 577
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US11685745, Example 27
CID 137416243
US11685745, Example 381
CID 137416258
US11685745, Example 317
CID 137416671
US11685745, Example 239
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US11685745, Example 336
CID 137416721
US11685745, Example 323
CID 137416239
US11685745, Example 326
CID 137415797

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-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-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 142516429) is 5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-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-[(1R,6R)-7,7-difluoro-6-methyl-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-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is C[C@@]12CCN(C(=O)c3cc4cc(Cl)c5c(c4o3)C3(CCCCC3)NC(=O)N5)C[C@@H]1C2(F)F.
What is the InChIKey of 5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is JKICOEAEODXACF-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H24ClF2N3O3/c1-21-7-8-29(11-15(21)23(21,25)26)19(30)14-10-12-9-13(24)17-16(18(12)32-14)22(28-20(31)27-17)5-3-2-4-6-22/h9-10,15H,2-8,11H2,1H3,(H2,27,28,31)/t15-,21+/m0/s1.
What are the key properties of 5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-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 463.91 g/mol, XLogP of 5.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1R,6R)-7,7-difluoro-6-methyl-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 142516429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).