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

C20H23ClF2N4O2 — CID 137415942

IUPAC5-chloro-2-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CN4CCC(F)(F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C20H23ClF2N4O2/c21-12-10-13-17(29-14(24-13)11-27-8-6-20(22,23)7-9-27)15-16(12)25-18(28)26-19(15)4-2-1-3-5-19/h10H,1-9,11H2,(H2,25,26,28)
InChIKeyPERBXBZQQBYHBX-UHFFFAOYSA-N
MW424.88 g/mol
LogP5.01
Rot. Bonds2

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

5-chloro-2-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415942) has the molecular formula C20H23ClF2N4O2 and a molecular weight of 424.88 g/mol. Its IUPAC name is 5-chloro-2-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415942
Molecular FormulaC20H23ClF2N4O2
Molecular Weight424.88 g/mol
Exact Mass424.15
IUPAC Name5-chloro-2-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CN4CCC(F)(F)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C20H23ClF2N4O2/c21-12-10-13-17(29-14(24-13)11-27-8-6-20(22,23)7-9-27)15-16(12)25-18(28)26-19(15)4-2-1-3-5-19/h10H,1-9,11H2,(H2,25,26,28)
InChIKeyPERBXBZQQBYHBX-UHFFFAOYSA-N
XLogP5.01
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415942) is 5-chloro-2-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(CN4CCC(F)(F)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is PERBXBZQQBYHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O2/c21-12-10-13-17(29-14(24-13)11-27-8-6-20(22,23)7-9-27)15-16(12)25-18(28)26-19(15)4-2-1-3-5-19/h10H,1-9,11H2,(H2,25,26,28).
What are the key properties of 5-chloro-2-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 424.88 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,4-difluoropiperidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).