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

C18H21ClF2N4O3 — CID 137415954

IUPAC5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCC(F)(F)CO)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H21ClF2N4O3/c19-10-6-11-15(28-12(23-11)7-22-8-18(20,21)9-26)13-14(10)24-16(27)25-17(13)4-2-1-3-5-17/h6,22,26H,1-5,7-9H2,(H2,24,25,27)
InChIKeyNRBUQVASCARKOK-UHFFFAOYSA-N
MW414.84 g/mol
LogP3.49
Rot. Bonds5

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

5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415954) has the molecular formula C18H21ClF2N4O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415954
Molecular FormulaC18H21ClF2N4O3
Molecular Weight414.84 g/mol
Exact Mass414.13
IUPAC Name5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1Nc2c(Cl)cc3nc(CNCC(F)(F)CO)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H21ClF2N4O3/c19-10-6-11-15(28-12(23-11)7-22-8-18(20,21)9-26)13-14(10)24-16(27)25-17(13)4-2-1-3-5-17/h6,22,26H,1-5,7-9H2,(H2,24,25,27)
InChIKeyNRBUQVASCARKOK-UHFFFAOYSA-N
XLogP3.49
TPSA99.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]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-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415954) is 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]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-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(CNCC(F)(F)CO)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is NRBUQVASCARKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O3/c19-10-6-11-15(28-12(23-11)7-22-8-18(20,21)9-26)13-14(10)24-16(27)25-17(13)4-2-1-3-5-17/h6,22,26H,1-5,7-9H2,(H2,24,25,27).
What are the key properties of 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 414.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).