7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one

C26H24FNO2 — CID 163231900

IUPAC7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(OCc3ccccc3)c(F)cc2c1=O
InChIInChI=1S/C26H24FNO2/c1-17(2)22-15-28(24-12-8-7-9-18(24)3)26(29)21-13-23(27)25(14-20(21)22)30-16-19-10-5-4-6-11-19/h4-15,17H,16H2,1-3H3
InChIKeyONHMUZSBHFMNLW-UHFFFAOYSA-N
MW401.48 g/mol
LogP6.14
Rot. Bonds5

About 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one

7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one (PubChem CID 163231900) has the molecular formula C26H24FNO2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one
PubChem CID163231900
Molecular FormulaC26H24FNO2
Molecular Weight401.48 g/mol
Exact Mass401.18
IUPAC Name7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(OCc3ccccc3)c(F)cc2c1=O
InChIInChI=1S/C26H24FNO2/c1-17(2)22-15-28(24-12-8-7-9-18(24)3)26(29)21-13-23(27)25(14-20(21)22)30-16-19-10-5-4-6-11-19/h4-15,17H,16H2,1-3H3
InChIKeyONHMUZSBHFMNLW-UHFFFAOYSA-N
XLogP6.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-fluoro-6-(2-methylphenyl)-8-propan-2-yl-1,6-naphthyridin-5-one
CID 163211165
1,6-dimethyl-7-phenylmethoxy-4-propan-2-ylnaphthalene
CID 163194899
6-fluoro-2-methyl-7-phenylmethoxy-1H-quinolin-4-one
CID 22641455
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
4-chloro-6-fluoro-2-methyl-7-phenylmethoxyquinoline
CID 22641319
3-bromo-1,6-dimethyl-4-phenylmethoxypyridin-2-one
CID 169449042
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
4-chloro-6-fluoro-7-phenylmethoxyquinazoline
CID 86605229
7-fluoro-2-iodo-6-phenylmethoxyquinoline-3-carbaldehyde
CID 22987158
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one (CID 163231900) is 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one is Cc1ccccc1-n1cc(C(C)C)c2cc(OCc3ccccc3)c(F)cc2c1=O.
What is the InChIKey of 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
The InChIKey is ONHMUZSBHFMNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO2/c1-17(2)22-15-28(24-12-8-7-9-18(24)3)26(29)21-13-23(27)25(14-20(21)22)30-16-19-10-5-4-6-11-19/h4-15,17H,16H2,1-3H3.
What are the key properties of 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one?
7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one has a molecular weight of 401.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(2-methylphenyl)-6-phenylmethoxy-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163231900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).