4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline

C19H17F2N3 — CID 155727888

IUPAC4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline
SMILESCc1cccc2c1ncn2C1=c2cccc(F)c2=C(F)C(C)(C)N1
InChIInChI=1S/C19H17F2N3/c1-11-6-4-9-14-16(11)22-10-24(14)18-12-7-5-8-13(20)15(12)17(21)19(2,3)23-18/h4-10,23H,1-3H3
InChIKeyYAUHNIVJYOTYAG-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.56
Rot. Bonds1

About 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline

4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline (PubChem CID 155727888) has the molecular formula C19H17F2N3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline.

Molecular Properties

Compound Name4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline
PubChem CID155727888
Molecular FormulaC19H17F2N3
Molecular Weight325.36 g/mol
Exact Mass325.14
IUPAC Name4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline
SMILESCc1cccc2c1ncn2C1=c2cccc(F)c2=C(F)C(C)(C)N1
InChIInChI=1S/C19H17F2N3/c1-11-6-4-9-14-16(11)22-10-24(14)18-12-7-5-8-13(20)15(12)17(21)19(2,3)23-18/h4-10,23H,1-3H3
InChIKeyYAUHNIVJYOTYAG-UHFFFAOYSA-N
XLogP2.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline?
The IUPAC name of 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline (CID 155727888) is 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline.
What is the SMILES notation for 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline?
The canonical SMILES for 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline is Cc1cccc2c1ncn2C1=c2cccc(F)c2=C(F)C(C)(C)N1.
What is the InChIKey of 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline?
The InChIKey is YAUHNIVJYOTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3/c1-11-6-4-9-14-16(11)22-10-24(14)18-12-7-5-8-13(20)15(12)17(21)19(2,3)23-18/h4-10,23H,1-3H3.
What are the key properties of 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline?
4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline has a molecular weight of 325.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3,3-dimethyl-1-(4-methylbenzimidazol-1-yl)-2H-isoquinoline is sourced from PubChem (CID 155727888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).