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

C21H20ClF2N5O2 — CID 137415754

IUPAC5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCc4ncc(F)cc4F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H20ClF2N5O2/c22-12-7-14-19(17-18(12)28-20(30)29-21(17)4-2-1-3-5-21)31-16(27-14)10-25-9-15-13(24)6-11(23)8-26-15/h6-8,25H,1-5,9-10H2,(H2,28,29,30)
InChIKeyUKJDRKNTSZVUAQ-UHFFFAOYSA-N
MW447.87 g/mol
LogP4.74
Rot. Bonds4

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

5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415754) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415754
Molecular FormulaC21H20ClF2N5O2
Molecular Weight447.87 g/mol
Exact Mass447.13
IUPAC Name5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCc4ncc(F)cc4F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H20ClF2N5O2/c22-12-7-14-19(17-18(12)28-20(30)29-21(17)4-2-1-3-5-21)31-16(27-14)10-25-9-15-13(24)6-11(23)8-26-15/h6-8,25H,1-5,9-10H2,(H2,28,29,30)
InChIKeyUKJDRKNTSZVUAQ-UHFFFAOYSA-N
XLogP4.74
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]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-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415754) is 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]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-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(CNCc4ncc(F)cc4F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is UKJDRKNTSZVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2/c22-12-7-14-19(17-18(12)28-20(30)29-21(17)4-2-1-3-5-21)31-16(27-14)10-25-9-15-13(24)6-11(23)8-26-15/h6-8,25H,1-5,9-10H2,(H2,28,29,30).
What are the key properties of 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 447.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3,5-difluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).