N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H17F2N3O2 — CID 75383175

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc(CNC(=O)N2CCc3c(F)cc(F)cc3C2)oc1C
InChIInChI=1S/C16H17F2N3O2/c1-9-10(2)23-15(20-9)7-19-16(22)21-4-3-13-11(8-21)5-12(17)6-14(13)18/h5-6H,3-4,7-8H2,1-2H3,(H,19,22)
InChIKeyQZGNQJQBKADUSB-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.84
Rot. Bonds2

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75383175) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID75383175
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc(CNC(=O)N2CCc3c(F)cc(F)cc3C2)oc1C
InChIInChI=1S/C16H17F2N3O2/c1-9-10(2)23-15(20-9)7-19-16(22)21-4-3-13-11(8-21)5-12(17)6-14(13)18/h5-6H,3-4,7-8H2,1-2H3,(H,19,22)
InChIKeyQZGNQJQBKADUSB-UHFFFAOYSA-N
XLogP2.84
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75383175) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nc(CNC(=O)N2CCc3c(F)cc(F)cc3C2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QZGNQJQBKADUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-9-10(2)23-15(20-9)7-19-16(22)21-4-3-13-11(8-21)5-12(17)6-14(13)18/h5-6H,3-4,7-8H2,1-2H3,(H,19,22).
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 321.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75383175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).