4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one

C14H15ClN2O3 — CID 163626176

IUPAC4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one
SMILESO=C1CCC[C@H](N2Cc3c(Cl)cccc3C2=O)C(O)N1
InChIInChI=1S/C14H15ClN2O3/c15-10-4-1-3-8-9(10)7-17(14(8)20)11-5-2-6-12(18)16-13(11)19/h1,3-4,11,13,19H,2,5-7H2,(H,16,18)/t11-,13?/m0/s1
InChIKeyHSERMUZLAPKHOZ-AMGKYWFPSA-N
MW294.74 g/mol
LogP1.28
Rot. Bonds1

About 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one

4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one (PubChem CID 163626176) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one
PubChem CID163626176
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one
SMILESO=C1CCC[C@H](N2Cc3c(Cl)cccc3C2=O)C(O)N1
InChIInChI=1S/C14H15ClN2O3/c15-10-4-1-3-8-9(10)7-17(14(8)20)11-5-2-6-12(18)16-13(11)19/h1,3-4,11,13,19H,2,5-7H2,(H,16,18)/t11-,13?/m0/s1
InChIKeyHSERMUZLAPKHOZ-AMGKYWFPSA-N
XLogP1.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
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CID 171809534
3-(3-chlorophenyl)-1-[[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 174592485
N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide
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2-(7-chloro-3-oxo-1H-isoindol-2-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one (CID 163626176) is 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one is O=C1CCC[C@H](N2Cc3c(Cl)cccc3C2=O)C(O)N1.
What is the InChIKey of 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one?
The InChIKey is HSERMUZLAPKHOZ-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c15-10-4-1-3-8-9(10)7-17(14(8)20)11-5-2-6-12(18)16-13(11)19/h1,3-4,11,13,19H,2,5-7H2,(H,16,18)/t11-,13?/m0/s1.
What are the key properties of 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one?
4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one has a molecular weight of 294.74 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 163626176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).