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

C19H21ClF2N4O2 — CID 137415914

IUPAC5-chloro-2-[(3,3-difluoropyrrolidin-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)C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C19H21ClF2N4O2/c20-11-8-12-16(28-13(23-12)9-26-7-6-19(21,22)10-26)14-15(11)24-17(27)25-18(14)4-2-1-3-5-18/h8H,1-7,9-10H2,(H2,24,25,27)
InChIKeyYOQDMRCFFAZKBM-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.62
Rot. Bonds2

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

5-chloro-2-[(3,3-difluoropyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415914) has the molecular formula C19H21ClF2N4O2 and a molecular weight of 410.85 g/mol. Its IUPAC name is 5-chloro-2-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415914
Molecular FormulaC19H21ClF2N4O2
Molecular Weight410.85 g/mol
Exact Mass410.13
IUPAC Name5-chloro-2-[(3,3-difluoropyrrolidin-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)C4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C19H21ClF2N4O2/c20-11-8-12-16(28-13(23-12)9-26-7-6-19(21,22)10-26)14-15(11)24-17(27)25-18(14)4-2-1-3-5-18/h8H,1-7,9-10H2,(H2,24,25,27)
InChIKeyYOQDMRCFFAZKBM-UHFFFAOYSA-N
XLogP4.62
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415914) is 5-chloro-2-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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)C4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(3,3-difluoropyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is YOQDMRCFFAZKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2/c20-11-8-12-16(28-13(23-12)9-26-7-6-19(21,22)10-26)14-15(11)24-17(27)25-18(14)4-2-1-3-5-18/h8H,1-7,9-10H2,(H2,24,25,27).
What are the key properties of 5-chloro-2-[(3,3-difluoropyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(3,3-difluoropyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 410.85 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,3-difluoropyrrolidin-1-yl)methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).