2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate

C25H29FN2O7 — CID 145070220

IUPAC2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate
SMILESCCCC(O)(C(=O)NC(C)(C)OC=O)N1Cc2c(OCc3cc(OC)ccc3F)cccc2C1=O
InChIInChI=1S/C25H29FN2O7/c1-5-11-25(32,23(31)27-24(2,3)35-15-29)28-13-19-18(22(28)30)7-6-8-21(19)34-14-16-12-17(33-4)9-10-20(16)26/h6-10,12,15,32H,5,11,13-14H2,1-4H3,(H,27,31)
InChIKeyBZJFLOUGLAZWMB-UHFFFAOYSA-N
MW488.51 g/mol
LogP2.88
Rot. Bonds11

About 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate

2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate (PubChem CID 145070220) has the molecular formula C25H29FN2O7 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate.

Molecular Properties

Compound Name2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate
PubChem CID145070220
Molecular FormulaC25H29FN2O7
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate
SMILESCCCC(O)(C(=O)NC(C)(C)OC=O)N1Cc2c(OCc3cc(OC)ccc3F)cccc2C1=O
InChIInChI=1S/C25H29FN2O7/c1-5-11-25(32,23(31)27-24(2,3)35-15-29)28-13-19-18(22(28)30)7-6-8-21(19)34-14-16-12-17(33-4)9-10-20(16)26/h6-10,12,15,32H,5,11,13-14H2,1-4H3,(H,27,31)
InChIKeyBZJFLOUGLAZWMB-UHFFFAOYSA-N
XLogP2.88
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070423
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070624
tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 140817953
[4-fluoro-3-[[[2-[2-hydroxy-1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 166797580
(3R)-3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3R)-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159077749
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 130389182
2-[7-[(2-fluoro-3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 145070230
2-tert-butyl-4-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3H-isoindol-1-one
CID 137382852
2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 145070137
(3R)-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314557
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate?
The IUPAC name of 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate (CID 145070220) is 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate.
What is the SMILES notation for 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate?
The canonical SMILES for 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate is CCCC(O)(C(=O)NC(C)(C)OC=O)N1Cc2c(OCc3cc(OC)ccc3F)cccc2C1=O.
What is the InChIKey of 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate?
The InChIKey is BZJFLOUGLAZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O7/c1-5-11-25(32,23(31)27-24(2,3)35-15-29)28-13-19-18(22(28)30)7-6-8-21(19)34-14-16-12-17(33-4)9-10-20(16)26/h6-10,12,15,32H,5,11,13-14H2,1-4H3,(H,27,31).
What are the key properties of 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate?
2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate has a molecular weight of 488.51 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxypentanoyl]amino]propan-2-yl formate is sourced from PubChem (CID 145070220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).