5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one

C15H13F2N3O3 — CID 138680004

IUPAC5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1NC2CN(c3nccc4ccc(OC(F)F)cc34)CC2O1
InChIInChI=1S/C15H13F2N3O3/c16-14(17)22-9-2-1-8-3-4-18-13(10(8)5-9)20-6-11-12(7-20)23-15(21)19-11/h1-5,11-12,14H,6-7H2,(H,19,21)
InChIKeyYMDABCPNWXNIGU-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.13
Rot. Bonds3

About 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one

5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 138680004) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID138680004
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1NC2CN(c3nccc4ccc(OC(F)F)cc34)CC2O1
InChIInChI=1S/C15H13F2N3O3/c16-14(17)22-9-2-1-8-3-4-18-13(10(8)5-9)20-6-11-12(7-20)23-15(21)19-11/h1-5,11-12,14H,6-7H2,(H,19,21)
InChIKeyYMDABCPNWXNIGU-UHFFFAOYSA-N
XLogP2.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(cyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138715525
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile
CID 142602719
1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile
CID 138714968
7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138679951
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
CID 138679914
1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide
CID 138680232
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
CID 138679890
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide
CID 138680059
4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679937
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679845
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinazoline-7-carboxamide
CID 138679820
1-(7-methoxyisoquinolin-1-yl)azetidin-3-amine
CID 106540757

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one (CID 138680004) is 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one is O=C1NC2CN(c3nccc4ccc(OC(F)F)cc34)CC2O1.
What is the InChIKey of 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is YMDABCPNWXNIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c16-14(17)22-9-2-1-8-3-4-18-13(10(8)5-9)20-6-11-12(7-20)23-15(21)19-11/h1-5,11-12,14H,6-7H2,(H,19,21).
What are the key properties of 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 321.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 138680004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).