(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31FN4O5 — CID 121314548

IUPAC(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(NCc4cc(OCCCN5CCOCC5)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H31FN4O5/c28-22-6-5-19(37-12-2-9-31-10-13-36-14-11-31)15-18(22)16-29-23-4-1-3-20-21(23)17-32(27(20)35)24-7-8-25(33)30-26(24)34/h1,3-6,15,24,29H,2,7-14,16-17H2,(H,30,33,34)/t24-/m0/s1
InChIKeySZYHPVYNYZWHPO-DEOSSOPVSA-N
MW510.57 g/mol
LogP2.30
Rot. Bonds9

About (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314548) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121314548
Molecular FormulaC27H31FN4O5
Molecular Weight510.57 g/mol
Exact Mass510.23
IUPAC Name(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(NCc4cc(OCCCN5CCOCC5)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H31FN4O5/c28-22-6-5-19(37-12-2-9-31-10-13-36-14-11-31)15-18(22)16-29-23-4-1-3-20-21(23)17-32(27(20)35)24-7-8-25(33)30-26(24)34/h1,3-6,15,24,29H,2,7-14,16-17H2,(H,30,33,34)/t24-/m0/s1
InChIKeySZYHPVYNYZWHPO-DEOSSOPVSA-N
XLogP2.30
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314402
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 145070292
[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate
CID 121314573
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817357
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817850
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate
CID 140817422
3-[7-[dideuterio-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817515

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314548) is (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(NCc4cc(OCCCN5CCOCC5)ccc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SZYHPVYNYZWHPO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31FN4O5/c28-22-6-5-19(37-12-2-9-31-10-13-36-14-11-31)15-18(22)16-29-23-4-1-3-20-21(23)17-32(27(20)35)24-7-8-25(33)30-26(24)34/h1,3-6,15,24,29H,2,7-14,16-17H2,(H,30,33,34)/t24-/m0/s1.
What are the key properties of (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 510.57 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).