[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone

C26H25FN2O5 — CID 166486168

IUPAC[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(c1c(O)cc(O)cc1OCc1ccc(F)cc1)N1Cc2cccc(NC3CCOC3)c2C1
InChIInChI=1S/C26H25FN2O5/c27-18-6-4-16(5-7-18)14-34-24-11-20(30)10-23(31)25(24)26(32)29-12-17-2-1-3-22(21(17)13-29)28-19-8-9-33-15-19/h1-7,10-11,19,28,30-31H,8-9,12-15H2
InChIKeyKJEXKNXBFPBGMH-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.17
Rot. Bonds6

About [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone

[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 166486168) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID166486168
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(c1c(O)cc(O)cc1OCc1ccc(F)cc1)N1Cc2cccc(NC3CCOC3)c2C1
InChIInChI=1S/C26H25FN2O5/c27-18-6-4-16(5-7-18)14-34-24-11-20(30)10-23(31)25(24)26(32)29-12-17-2-1-3-22(21(17)13-29)28-19-8-9-33-15-19/h1-7,10-11,19,28,30-31H,8-9,12-15H2
InChIKeyKJEXKNXBFPBGMH-UHFFFAOYSA-N
XLogP4.17
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486034
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486068
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485945
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485964
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486033
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486138
3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
CID 166486123
8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175530777
2-[2,4-dihydroxy-6-(2-phenylethyl)benzoyl]-N,N-dimethyl-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 166486063
tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 166485944
4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid
CID 175884522
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone (CID 166486168) is [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone is O=C(c1c(O)cc(O)cc1OCc1ccc(F)cc1)N1Cc2cccc(NC3CCOC3)c2C1.
What is the InChIKey of [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is KJEXKNXBFPBGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c27-18-6-4-16(5-7-18)14-34-24-11-20(30)10-23(31)25(24)26(32)29-12-17-2-1-3-22(21(17)13-29)28-19-8-9-33-15-19/h1-7,10-11,19,28,30-31H,8-9,12-15H2.
What are the key properties of [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 464.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 166486168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).