(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C24H29F2N3O3 — CID 154461891

IUPAC(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCC2)n2c(n1)O[C@H](COc1ccc(C3CCCC(F)(F)C3)cc1)C2
InChIInChI=1S/C24H29F2N3O3/c25-24(26)9-3-4-18(13-24)17-5-7-20(8-6-17)31-16-21-15-29-19(14-28-10-1-2-11-28)12-22(30)27-23(29)32-21/h5-8,12,18,21H,1-4,9-11,13-16H2/t18?,21-/m0/s1
InChIKeyKOLDHYPKUVNUFZ-ZYZRXSCRSA-N
MW445.51 g/mol
LogP3.97
Rot. Bonds6

About (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 154461891) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID154461891
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCC2)n2c(n1)O[C@H](COc1ccc(C3CCCC(F)(F)C3)cc1)C2
InChIInChI=1S/C24H29F2N3O3/c25-24(26)9-3-4-18(13-24)17-5-7-20(8-6-17)31-16-21-15-29-19(14-28-10-1-2-11-28)12-22(30)27-23(29)32-21/h5-8,12,18,21H,1-4,9-11,13-16H2/t18?,21-/m0/s1
InChIKeyKOLDHYPKUVNUFZ-ZYZRXSCRSA-N
XLogP3.97
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one with MolForge

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Related Compounds

(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061026
(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072999
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 68526361
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(2-hydroxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061011
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25073305
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948
2-[[4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 68527593
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123393352
2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123626445
(2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 87253587
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060140
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 154461891) is (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is O=c1cc(CN2CCCC2)n2c(n1)O[C@H](COc1ccc(C3CCCC(F)(F)C3)cc1)C2.
What is the InChIKey of (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KOLDHYPKUVNUFZ-ZYZRXSCRSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c25-24(26)9-3-4-18(13-24)17-5-7-20(8-6-17)31-16-21-15-29-19(14-28-10-1-2-11-28)12-22(30)27-23(29)32-21/h5-8,12,18,21H,1-4,9-11,13-16H2/t18?,21-/m0/s1.
What are the key properties of (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 445.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 154461891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).