1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one

C19H17ClF2N6O3 — CID 139494963

IUPAC1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one
SMILESCN1C=NC2N=CN(Cc3nc([C@@H]4CO[C@@H](c5cc(F)c(Cl)c(F)c5)C4)no3)C(=O)C21
InChIInChI=1S/C19H17ClF2N6O3/c1-27-7-23-18-16(27)19(29)28(8-24-18)5-14-25-17(26-31-14)10-4-13(30-6-10)9-2-11(21)15(20)12(22)3-9/h2-3,7-8,10,13,16,18H,4-6H2,1H3/t10-,13+,16?,18?/m0/s1
InChIKeySFVBXBHHOGKJEW-RQJWMODNSA-N
MW450.83 g/mol
LogP2.29
Rot. Bonds4

About 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one

1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one (PubChem CID 139494963) has the molecular formula C19H17ClF2N6O3 and a molecular weight of 450.83 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one
PubChem CID139494963
Molecular FormulaC19H17ClF2N6O3
Molecular Weight450.83 g/mol
Exact Mass450.10
IUPAC Name1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one
SMILESCN1C=NC2N=CN(Cc3nc([C@@H]4CO[C@@H](c5cc(F)c(Cl)c(F)c5)C4)no3)C(=O)C21
InChIInChI=1S/C19H17ClF2N6O3/c1-27-7-23-18-16(27)19(29)28(8-24-18)5-14-25-17(26-31-14)10-4-13(30-6-10)9-2-11(21)15(20)12(22)3-9/h2-3,7-8,10,13,16,18H,4-6H2,1H3/t10-,13+,16?,18?/m0/s1
InChIKeySFVBXBHHOGKJEW-RQJWMODNSA-N
XLogP2.29
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10710994, Example 4
CID 155883529
US10710994, Example 48
CID 155883531
US10710994, Example 46
CID 139486445
US10710994, Example 47
CID 139486457
US10710994, Example 9
CID 139486476
US10710994, Example 73
CID 139486483
US10710994, Example 49
CID 139486485
US10710994, Example 111
CID 139486488
US10710994, Example 153
CID 139486492
US10710994, Example 98
CID 139486522
US10710994, Example 128
CID 139486552
US10710994, Example 88
CID 139486560

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one (CID 139494963) is 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one is CN1C=NC2N=CN(Cc3nc([C@@H]4CO[C@@H](c5cc(F)c(Cl)c(F)c5)C4)no3)C(=O)C21.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one?
The InChIKey is SFVBXBHHOGKJEW-RQJWMODNSA-N. The full InChI is InChI=1S/C19H17ClF2N6O3/c1-27-7-23-18-16(27)19(29)28(8-24-18)5-14-25-17(26-31-14)10-4-13(30-6-10)9-2-11(21)15(20)12(22)3-9/h2-3,7-8,10,13,16,18H,4-6H2,1H3/t10-,13+,16?,18?/m0/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one?
1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one has a molecular weight of 450.83 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,5R)-5-(4-chloro-3,5-difluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-4,5-dihydropurin-6-one is sourced from PubChem (CID 139494963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).