8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

C22H18ClF2N3O2 — CID 59535728

IUPAC8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)c2oc3ccc(Cl)cc3c2n1CCN1CCC(F)(F)C1
InChIInChI=1S/C22H18ClF2N3O2/c23-15-6-7-17-16(12-15)19-20(30-17)18(14-4-2-1-3-5-14)26-21(29)28(19)11-10-27-9-8-22(24,25)13-27/h1-7,12H,8-11,13H2
InChIKeyWLVOIORRNZPPRM-UHFFFAOYSA-N
MW429.85 g/mol
LogP4.80
Rot. Bonds4

About 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535728) has the molecular formula C22H18ClF2N3O2 and a molecular weight of 429.85 g/mol. Its IUPAC name is 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535728
Molecular FormulaC22H18ClF2N3O2
Molecular Weight429.85 g/mol
Exact Mass429.11
IUPAC Name8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)c2oc3ccc(Cl)cc3c2n1CCN1CCC(F)(F)C1
InChIInChI=1S/C22H18ClF2N3O2/c23-15-6-7-17-16(12-15)19-20(30-17)18(14-4-2-1-3-5-14)26-21(29)28(19)11-10-27-9-8-22(24,25)13-27/h1-7,12H,8-11,13H2
InChIKeyWLVOIORRNZPPRM-UHFFFAOYSA-N
XLogP4.80
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535728) is 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is O=c1nc(-c2ccccc2)c2oc3ccc(Cl)cc3c2n1CCN1CCC(F)(F)C1.
What is the InChIKey of 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is WLVOIORRNZPPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O2/c23-15-6-7-17-16(12-15)19-20(30-17)18(14-4-2-1-3-5-14)26-21(29)28(19)11-10-27-9-8-22(24,25)13-27/h1-7,12H,8-11,13H2.
What are the key properties of 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 429.85 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).