2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one

C17H10ClF2N3O2 — CID 152520593

IUPAC2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccc(C(F)F)cc2C(O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C17H10ClF2N3O2/c18-12-5-2-8-3-6-13(22-15(8)21-12)23-16(24)10-4-1-9(14(19)20)7-11(10)17(23)25/h1-7,14,17,25H
InChIKeyYHLARIHTZSSSMN-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.87
Rot. Bonds2

About 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one

2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one (PubChem CID 152520593) has the molecular formula C17H10ClF2N3O2 and a molecular weight of 361.74 g/mol. Its IUPAC name is 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one
PubChem CID152520593
Molecular FormulaC17H10ClF2N3O2
Molecular Weight361.74 g/mol
Exact Mass361.04
IUPAC Name2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccc(C(F)F)cc2C(O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C17H10ClF2N3O2/c18-12-5-2-8-3-6-13(22-15(8)21-12)23-16(24)10-4-1-9(14(19)20)7-11(10)17(23)25/h1-7,14,17,25H
InChIKeyYHLARIHTZSSSMN-UHFFFAOYSA-N
XLogP3.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one (CID 152520593) is 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one is O=C1c2ccc(C(F)F)cc2C(O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one?
The InChIKey is YHLARIHTZSSSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N3O2/c18-12-5-2-8-3-6-13(22-15(8)21-12)23-16(24)10-4-1-9(14(19)20)7-11(10)17(23)25/h1-7,14,17,25H.
What are the key properties of 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one?
2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one has a molecular weight of 361.74 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,8-naphthyridin-2-yl)-5-(difluoromethyl)-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 152520593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).