5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C21H25ClFN3O3 — CID 137416146

IUPAC5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CNC4CCOCC4F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H25ClFN3O3/c22-14-9-12-8-13(10-24-16-4-7-28-11-15(16)23)29-19(12)17-18(14)25-20(27)26-21(17)5-2-1-3-6-21/h8-9,15-16,24H,1-7,10-11H2,(H2,25,26,27)
InChIKeyZXDIUHFWVBEEAI-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.60
Rot. Bonds3

About 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416146) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416146
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3cc(CNC4CCOCC4F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H25ClFN3O3/c22-14-9-12-8-13(10-24-16-4-7-28-11-15(16)23)29-19(12)17-18(14)25-20(27)26-21(17)5-2-1-3-6-21/h8-9,15-16,24H,1-7,10-11H2,(H2,25,26,27)
InChIKeyZXDIUHFWVBEEAI-UHFFFAOYSA-N
XLogP4.60
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416146) is 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(CNC4CCOCC4F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is ZXDIUHFWVBEEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c22-14-9-12-8-13(10-24-16-4-7-28-11-15(16)23)29-19(12)17-18(14)25-20(27)26-21(17)5-2-1-3-6-21/h8-9,15-16,24H,1-7,10-11H2,(H2,25,26,27).
What are the key properties of 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 421.90 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3-fluorooxan-4-yl)amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).