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

C24H31FN4O3 — CID 175695210

IUPAC3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2[C@@H]2CCCC[C@H]2C)c1=O
InChIInChI=1S/C24H31FN4O3/c1-5-27-20(13-30)26-29(24(27)32)22-21(14(2)3)17-11-10-16(25)12-18(17)23(31)28(22)19-9-7-6-8-15(19)4/h10-12,14-15,19,30H,5-9,13H2,1-4H3/t15-,19-/m1/s1
InChIKeyZACFYPQSASDDFM-DNVCBOLYSA-N
MW442.54 g/mol
LogP3.87
Rot. Bonds5

About 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclohexyl]-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-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one (PubChem CID 175695210) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 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-methylcyclohexyl]-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-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one
PubChem CID175695210
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2[C@@H]2CCCC[C@H]2C)c1=O
InChIInChI=1S/C24H31FN4O3/c1-5-27-20(13-30)26-29(24(27)32)22-21(14(2)3)17-11-10-16(25)12-18(17)23(31)28(22)19-9-7-6-8-15(19)4/h10-12,14-15,19,30H,5-9,13H2,1-4H3/t15-,19-/m1/s1
InChIKeyZACFYPQSASDDFM-DNVCBOLYSA-N
XLogP3.87
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.87
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-methylcyclohexyl]-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-methylcyclohexyl]-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-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one (CID 175695210) is 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-[(1R,2R)-2-methylcyclohexyl]-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-methylcyclohexyl]-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-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one is CCn1c(CO)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2[C@@H]2CCCC[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-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one?
The InChIKey is ZACFYPQSASDDFM-DNVCBOLYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-5-27-20(13-30)26-29(24(27)32)22-21(14(2)3)17-11-10-16(25)12-18(17)23(31)28(22)19-9-7-6-8-15(19)4/h10-12,14-15,19,30H,5-9,13H2,1-4H3/t15-,19-/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-methylcyclohexyl]-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-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one has a molecular weight of 442.54 g/mol, XLogP of 3.87, 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-methylcyclohexyl]-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 175695210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).