7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide

C19H18FN3O2 — CID 172904800

IUPAC7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NCc2cccnc2)cc2ccc(F)cc2c1=O
InChIInChI=1S/C19H18FN3O2/c1-2-8-23-17(18(24)22-12-13-4-3-7-21-11-13)9-14-5-6-15(20)10-16(14)19(23)25/h3-7,9-11H,2,8,12H2,1H3,(H,22,24)
InChIKeyQBCZRWYJWSGGOK-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.88
Rot. Bonds5

About 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide

7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide (PubChem CID 172904800) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
PubChem CID172904800
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCn1c(C(=O)NCc2cccnc2)cc2ccc(F)cc2c1=O
InChIInChI=1S/C19H18FN3O2/c1-2-8-23-17(18(24)22-12-13-4-3-7-21-11-13)9-14-5-6-15(20)10-16(14)19(23)25/h3-7,9-11H,2,8,12H2,1H3,(H,22,24)
InChIKeyQBCZRWYJWSGGOK-UHFFFAOYSA-N
XLogP2.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide (CID 172904800) is 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide is CCCn1c(C(=O)NCc2cccnc2)cc2ccc(F)cc2c1=O.
What is the InChIKey of 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
The InChIKey is QBCZRWYJWSGGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-2-8-23-17(18(24)22-12-13-4-3-7-21-11-13)9-14-5-6-15(20)10-16(14)19(23)25/h3-7,9-11H,2,8,12H2,1H3,(H,22,24).
What are the key properties of 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide?
7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 172904800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).