4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

C24H26FN3O5 — CID 155209612

IUPAC4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(cc2F)C(=O)OC(O)C3C(C)C)c1=O
InChIInChI=1S/C24H26FN3O5/c1-4-27-20(13-32-12-15-8-6-5-7-9-15)26-28(24(27)31)19-11-16-17(10-18(19)25)22(29)33-23(30)21(16)14(2)3/h5-11,14,21,23,30H,4,12-13H2,1-3H3
InChIKeyOLRBAAGQGWUOGC-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.14
Rot. Bonds7

About 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 155209612) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
PubChem CID155209612
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(cc2F)C(=O)OC(O)C3C(C)C)c1=O
InChIInChI=1S/C24H26FN3O5/c1-4-27-20(13-32-12-15-8-6-5-7-9-15)26-28(24(27)31)19-11-16-17(10-18(19)25)22(29)33-23(30)21(16)14(2)3/h5-11,14,21,23,30H,4,12-13H2,1-3H3
InChIKeyOLRBAAGQGWUOGC-UHFFFAOYSA-N
XLogP3.14
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-3,1-benzoxazine-2,4-dione
CID 155046712
(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one
CID 175752929
3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one
CID 155046693
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209676
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 155209707
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
CID 155209779
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
CID 155209571
2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one
CID 155209805
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 175708574
N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide
CID 155046607

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (CID 155209612) is 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is CCn1c(COCc2ccccc2)nn(-c2cc3c(cc2F)C(=O)OC(O)C3C(C)C)c1=O.
What is the InChIKey of 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The InChIKey is OLRBAAGQGWUOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-4-27-20(13-32-12-15-8-6-5-7-9-15)26-28(24(27)31)19-11-16-17(10-18(19)25)22(29)33-23(30)21(16)14(2)3/h5-11,14,21,23,30H,4,12-13H2,1-3H3.
What are the key properties of 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one has a molecular weight of 455.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155209612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).