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

C18H19ClF2N4O2 — CID 137415957

IUPAC5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CN4CC(F)(F)C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H19ClF2N4O2/c19-10-6-11-15(27-12(22-11)7-25-8-18(20,21)9-25)13-14(10)23-16(26)24-17(13)4-2-1-3-5-17/h6H,1-5,7-9H2,(H2,23,24,26)
InChIKeyFXOJBFWVDYFKTE-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.23
Rot. Bonds2

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

5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415957) has the molecular formula C18H19ClF2N4O2 and a molecular weight of 396.83 g/mol. Its IUPAC name is 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415957
Molecular FormulaC18H19ClF2N4O2
Molecular Weight396.83 g/mol
Exact Mass396.12
IUPAC Name5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CN4CC(F)(F)C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H19ClF2N4O2/c19-10-6-11-15(27-12(22-11)7-25-8-18(20,21)9-25)13-14(10)23-16(26)24-17(13)4-2-1-3-5-17/h6H,1-5,7-9H2,(H2,23,24,26)
InChIKeyFXOJBFWVDYFKTE-UHFFFAOYSA-N
XLogP4.23
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415957) is 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]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-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(CN4CC(F)(F)C4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is FXOJBFWVDYFKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O2/c19-10-6-11-15(27-12(22-11)7-25-8-18(20,21)9-25)13-14(10)23-16(26)24-17(13)4-2-1-3-5-17/h6H,1-5,7-9H2,(H2,23,24,26).
What are the key properties of 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 396.83 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,3-difluoroazetidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).