[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid

C23H25N3O5 — CID 175025203

IUPAC[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(COc2cccc3c2CN(C2CCCCNC2=O)C3=O)cc1
InChIInChI=1S/C23H25N3O5/c27-21-19(5-1-2-11-24-21)26-13-18-17(22(26)28)4-3-6-20(18)31-14-16-9-7-15(8-10-16)12-25-23(29)30/h3-4,6-10,19,25H,1-2,5,11-14H2,(H,24,27)(H,29,30)
InChIKeyKPEGCNBNLRSWTP-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.66
Rot. Bonds6

About [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid

[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid (PubChem CID 175025203) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid
PubChem CID175025203
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(COc2cccc3c2CN(C2CCCCNC2=O)C3=O)cc1
InChIInChI=1S/C23H25N3O5/c27-21-19(5-1-2-11-24-21)26-13-18-17(22(26)28)4-3-6-20(18)31-14-16-9-7-15(8-10-16)12-25-23(29)30/h3-4,6-10,19,25H,1-2,5,11-14H2,(H,24,27)(H,29,30)
InChIKeyKPEGCNBNLRSWTP-UHFFFAOYSA-N
XLogP2.66
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170120490
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 167269658
(2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 72550893
formic acid;3-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334974
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate
CID 144735394
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate
CID 67334558

Frequently Asked Questions

What is the IUPAC name of [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid (CID 175025203) is [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid is O=C(O)NCc1ccc(COc2cccc3c2CN(C2CCCCNC2=O)C3=O)cc1.
What is the InChIKey of [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid?
The InChIKey is KPEGCNBNLRSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c27-21-19(5-1-2-11-24-21)26-13-18-17(22(26)28)4-3-6-20(18)31-14-16-9-7-15(8-10-16)12-25-23(29)30/h3-4,6-10,19,25H,1-2,5,11-14H2,(H,24,27)(H,29,30).
What are the key properties of [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid?
[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid has a molecular weight of 423.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 175025203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).