N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide

C15H17FN2O2 — CID 172904064

IUPACN-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NCC)cc2ccc(F)cc2c1=O
InChIInChI=1S/C15H17FN2O2/c1-3-7-18-13(14(19)17-4-2)8-10-5-6-11(16)9-12(10)15(18)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyDQAIRBLERREYQO-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.30
Rot. Bonds4

About N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide

N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide (PubChem CID 172904064) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide
PubChem CID172904064
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC NameN-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NCC)cc2ccc(F)cc2c1=O
InChIInChI=1S/C15H17FN2O2/c1-3-7-18-13(14(19)17-4-2)8-10-5-6-11(16)9-12(10)15(18)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyDQAIRBLERREYQO-UHFFFAOYSA-N
XLogP2.30
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide?
The IUPAC name of N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide (CID 172904064) is N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide.
What is the SMILES notation for N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide?
The canonical SMILES for N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide is CCCn1c(C(=O)NCC)cc2ccc(F)cc2c1=O.
What is the InChIKey of N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide?
The InChIKey is DQAIRBLERREYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-3-7-18-13(14(19)17-4-2)8-10-5-6-11(16)9-12(10)15(18)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19).
What are the key properties of N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide?
N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide has a molecular weight of 276.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-1-oxo-2-propylisoquinoline-3-carboxamide is sourced from PubChem (CID 172904064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).