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

C21H21ClFN5O2 — CID 137416439

IUPAC5-chloro-2-[[(5-fluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCc4ccc(F)cn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H21ClFN5O2/c22-14-8-15-19(17-18(14)27-20(29)28-21(17)6-2-1-3-7-21)30-16(26-15)11-24-10-13-5-4-12(23)9-25-13/h4-5,8-9,24H,1-3,6-7,10-11H2,(H2,27,28,29)
InChIKeyJVNSAWOWPRIODC-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.60
Rot. Bonds4

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

5-chloro-2-[[(5-fluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416439) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 5-chloro-2-[[(5-fluoro-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-[[(5-fluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416439
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name5-chloro-2-[[(5-fluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCc4ccc(F)cn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H21ClFN5O2/c22-14-8-15-19(17-18(14)27-20(29)28-21(17)6-2-1-3-7-21)30-16(26-15)11-24-10-13-5-4-12(23)9-25-13/h4-5,8-9,24H,1-3,6-7,10-11H2,(H2,27,28,29)
InChIKeyJVNSAWOWPRIODC-UHFFFAOYSA-N
XLogP4.60
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[(5-fluoro-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-[[(5-fluoro-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-[[(5-fluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416439) is 5-chloro-2-[[(5-fluoro-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-[[(5-fluoro-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-[[(5-fluoro-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(CNCc4ccc(F)cn4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[(5-fluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is JVNSAWOWPRIODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c22-14-8-15-19(17-18(14)27-20(29)28-21(17)6-2-1-3-7-21)30-16(26-15)11-24-10-13-5-4-12(23)9-25-13/h4-5,8-9,24H,1-3,6-7,10-11H2,(H2,27,28,29).
What are the key properties of 5-chloro-2-[[(5-fluoro-2-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(5-fluoro-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 429.88 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(5-fluoro-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 137416439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).