3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one

C23H29FN4O3 — CID 175695748

IUPAC3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2[C@@H]2CCC[C@H]2C)c1=O
InChIInChI=1S/C23H29FN4O3/c1-5-26-19(12-29)25-28(23(26)31)21-20(13(2)3)16-10-9-15(24)11-17(16)22(30)27(21)18-8-6-7-14(18)4/h9-11,13-14,18,29H,5-8,12H2,1-4H3/t14-,18-/m1/s1
InChIKeyYXWFLHCPTAJOLS-RDTXWAMCSA-N
MW428.51 g/mol
LogP3.48
Rot. Bonds5

About 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one

3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one (PubChem CID 175695748) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one
PubChem CID175695748
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2[C@@H]2CCC[C@H]2C)c1=O
InChIInChI=1S/C23H29FN4O3/c1-5-26-19(12-29)25-28(23(26)31)21-20(13(2)3)16-10-9-15(24)11-17(16)22(30)27(21)18-8-6-7-14(18)4/h9-11,13-14,18,29H,5-8,12H2,1-4H3/t14-,18-/m1/s1
InChIKeyYXWFLHCPTAJOLS-RDTXWAMCSA-N
XLogP3.48
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one (CID 175695748) is 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one is CCn1c(CO)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2[C@@H]2CCC[C@H]2C)c1=O.
What is the InChIKey of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one?
The InChIKey is YXWFLHCPTAJOLS-RDTXWAMCSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-5-26-19(12-29)25-28(23(26)31)21-20(13(2)3)16-10-9-15(24)11-17(16)22(30)27(21)18-8-6-7-14(18)4/h9-11,13-14,18,29H,5-8,12H2,1-4H3/t14-,18-/m1/s1.
What are the key properties of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one?
3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one has a molecular weight of 428.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclopentyl]-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 175695748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).