5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C18H19ClF2N4O4 — CID 137415827

IUPAC5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)NCC(F)(F)CO)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H19ClF2N4O4/c19-9-6-10-13(29-15(23-10)14(27)22-7-18(20,21)8-26)11-12(9)24-16(28)25-17(11)4-2-1-3-5-17/h6,26H,1-5,7-8H2,(H,22,27)(H2,24,25,28)
InChIKeyKNEOCLBAATXIHG-UHFFFAOYSA-N
MW428.82 g/mol
LogP3.13
Rot. Bonds4

About 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415827) has the molecular formula C18H19ClF2N4O4 and a molecular weight of 428.82 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415827
Molecular FormulaC18H19ClF2N4O4
Molecular Weight428.82 g/mol
Exact Mass428.11
IUPAC Name5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3nc(C(=O)NCC(F)(F)CO)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C18H19ClF2N4O4/c19-9-6-10-13(29-15(23-10)14(27)22-7-18(20,21)8-26)11-12(9)24-16(28)25-17(11)4-2-1-3-5-17/h6,26H,1-5,7-8H2,(H,22,27)(H2,24,25,28)
InChIKeyKNEOCLBAATXIHG-UHFFFAOYSA-N
XLogP3.13
TPSA116.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415827) is 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3nc(C(=O)NCC(F)(F)CO)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is KNEOCLBAATXIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O4/c19-9-6-10-13(29-15(23-10)14(27)22-7-18(20,21)8-26)11-12(9)24-16(28)25-17(11)4-2-1-3-5-17/h6,26H,1-5,7-8H2,(H,22,27)(H2,24,25,28).
What are the key properties of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 428.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-7-oxospiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).