(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione

C16H17N3O5 — CID 170927595

IUPAC(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(ccc4c3O[C@H](CO)CN4)C2=O)C(=O)N1
InChIInChI=1S/C16H17N3O5/c20-7-8-5-17-11-2-1-9-10(14(11)24-8)6-19(16(9)23)12-3-4-13(21)18-15(12)22/h1-2,8,12,17,20H,3-7H2,(H,18,21,22)/t8-,12-/m0/s1
InChIKeyKEEUORPARLNTHC-UFBFGSQYSA-N
MW331.33 g/mol
LogP-0.39
Rot. Bonds2

About (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione

(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione (PubChem CID 170927595) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
PubChem CID170927595
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(ccc4c3O[C@H](CO)CN4)C2=O)C(=O)N1
InChIInChI=1S/C16H17N3O5/c20-7-8-5-17-11-2-1-9-10(14(11)24-8)6-19(16(9)23)12-3-4-13(21)18-15(12)22/h1-2,8,12,17,20H,3-7H2,(H,18,21,22)/t8-,12-/m0/s1
InChIKeyKEEUORPARLNTHC-UFBFGSQYSA-N
XLogP-0.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]quinolin-2-yl)piperidine-2,6-dione
CID 166660984
3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 174206150
3-[7-[[[(3S,4S)-3-hydroxy-1,2,3,4-tetrahydroquinolin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740571
3-[2-(hydroxymethyl)-1-methyl-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 174205969
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
CID 170927559
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 172602345
3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730033

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione (CID 170927595) is (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3O[C@H](CO)CN4)C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
The InChIKey is KEEUORPARLNTHC-UFBFGSQYSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-7-8-5-17-11-2-1-9-10(14(11)24-8)6-19(16(9)23)12-3-4-13(21)18-15(12)22/h1-2,8,12,17,20H,3-7H2,(H,18,21,22)/t8-,12-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione?
(3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione has a molecular weight of 331.33 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-(hydroxymethyl)-7-oxo-2,3,4,9-tetrahydropyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione is sourced from PubChem (CID 170927595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).