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

C22H26ClFN4O3 — CID 137416243

IUPAC5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CCF)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H26ClFN4O3/c23-15-12-14-13-16(20(29)28-10-8-27(7-6-24)9-11-28)31-19(14)17-18(15)25-21(30)26-22(17)4-2-1-3-5-22/h12-13H,1-11H2,(H2,25,26,30)
InChIKeyYXDUNEIFCPUEEI-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.11
Rot. Bonds3

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

5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416243) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416243
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Name5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CCF)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H26ClFN4O3/c23-15-12-14-13-16(20(29)28-10-8-27(7-6-24)9-11-28)31-19(14)17-18(15)25-21(30)26-22(17)4-2-1-3-5-22/h12-13H,1-11H2,(H2,25,26,30)
InChIKeyYXDUNEIFCPUEEI-UHFFFAOYSA-N
XLogP4.11
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416243) is 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CCF)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is YXDUNEIFCPUEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c23-15-12-14-13-16(20(29)28-10-8-27(7-6-24)9-11-28)31-19(14)17-18(15)25-21(30)26-22(17)4-2-1-3-5-22/h12-13H,1-11H2,(H2,25,26,30).
What are the key properties of 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 448.93 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2-fluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).