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

C22H25ClF2N4O3 — CID 137416710

IUPAC5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CC(F)F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H25ClF2N4O3/c23-14-10-13-11-15(20(30)29-8-6-28(7-9-29)12-16(24)25)32-19(13)17-18(14)26-21(31)27-22(17)4-2-1-3-5-22/h10-11,16H,1-9,12H2,(H2,26,27,31)
InChIKeyRTCCLTIVXMNVRR-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.40
Rot. Bonds3

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

5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416710) has the molecular formula C22H25ClF2N4O3 and a molecular weight of 466.92 g/mol. Its IUPAC name is 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416710
Molecular FormulaC22H25ClF2N4O3
Molecular Weight466.92 g/mol
Exact Mass466.16
IUPAC Name5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(CC(F)F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H25ClF2N4O3/c23-14-10-13-11-15(20(30)29-8-6-28(7-9-29)12-16(24)25)32-19(13)17-18(14)26-21(31)27-22(17)4-2-1-3-5-22/h10-11,16H,1-9,12H2,(H2,26,27,31)
InChIKeyRTCCLTIVXMNVRR-UHFFFAOYSA-N
XLogP4.40
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.40
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-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416710) is 5-chloro-2-[4-(2,2-difluoroethyl)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-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(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-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is RTCCLTIVXMNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O3/c23-14-10-13-11-15(20(30)29-8-6-28(7-9-29)12-16(24)25)32-19(13)17-18(14)26-21(31)27-22(17)4-2-1-3-5-22/h10-11,16H,1-9,12H2,(H2,26,27,31).
What are the key properties of 5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 466.92 g/mol, XLogP of 4.40, 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-(2,2-difluoroethyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).