5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C21H24ClF2N5O3 — CID 137415997

IUPAC5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)N4CCN(CC(F)F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H24ClF2N5O3/c22-12-10-13-17(15-16(12)26-20(31)27-21(15)4-2-1-3-5-21)32-18(25-13)19(30)29-8-6-28(7-9-29)11-14(23)24/h10,14H,1-9,11H2,(H2,26,27,31)
InChIKeyFXUHNPVUBJAIPV-UHFFFAOYSA-N
MW467.90 g/mol
LogP3.80
Rot. Bonds3

About 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415997) has the molecular formula C21H24ClF2N5O3 and a molecular weight of 467.90 g/mol. Its IUPAC name is 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415997
Molecular FormulaC21H24ClF2N5O3
Molecular Weight467.90 g/mol
Exact Mass467.15
IUPAC Name5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)N4CCN(CC(F)F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H24ClF2N5O3/c22-12-10-13-17(15-16(12)26-20(31)27-21(15)4-2-1-3-5-21)32-18(25-13)19(30)29-8-6-28(7-9-29)11-14(23)24/h10,14H,1-9,11H2,(H2,26,27,31)
InChIKeyFXUHNPVUBJAIPV-UHFFFAOYSA-N
XLogP3.80
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Related Compounds

US11685745, Example 37
CID 137415899
US11685745, Example 189
CID 137416107
US11685745, Example 53
CID 137415754
US11685745, Example 149
CID 137415798
US11685745, Example 217
CID 137415827
US11685745, Example 195
CID 137415829
US11685745, Example 71
CID 137415892
US11685745, Example 46
CID 137415914
US11685745, Example 43
CID 137415935
US11685745, Example 42
CID 137415942
US11685745, Example 205
CID 137415953
US11685745, Example 164
CID 137415954

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415997) is 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(C(=O)N4CCN(CC(F)F)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is FXUHNPVUBJAIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N5O3/c22-12-10-13-17(15-16(12)26-20(31)27-21(15)4-2-1-3-5-21)32-18(25-13)19(30)29-8-6-28(7-9-29)11-14(23)24/h10,14H,1-9,11H2,(H2,26,27,31).
What are the key properties of 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 467.90 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).