2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione

C30H24FN5O3 — CID 139959494

IUPAC2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H24FN5O3/c31-19-9-10-22-27(15-19)39-34-28(22)18-11-13-35(14-12-18)16-25-26(33-24-8-4-3-7-23(24)32-25)17-36-29(37)20-5-1-2-6-21(20)30(36)38/h1-10,15,18H,11-14,16-17H2
InChIKeyNECCWVDUBAESHB-UHFFFAOYSA-N
MW521.55 g/mol
LogP5.09
Rot. Bonds5

About 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione

2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 139959494) has the molecular formula C30H24FN5O3 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
PubChem CID139959494
Molecular FormulaC30H24FN5O3
Molecular Weight521.55 g/mol
Exact Mass521.19
IUPAC Name2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C30H24FN5O3/c31-19-9-10-22-27(15-19)39-34-28(22)18-11-13-35(14-12-18)16-25-26(33-24-8-4-3-7-23(24)32-25)17-36-29(37)20-5-1-2-6-21(20)30(36)38/h1-10,15,18H,11-14,16-17H2
InChIKeyNECCWVDUBAESHB-UHFFFAOYSA-N
XLogP5.09
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione (CID 139959494) is 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2nc1CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is NECCWVDUBAESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O3/c31-19-9-10-22-27(15-19)39-34-28(22)18-11-13-35(14-12-18)16-25-26(33-24-8-4-3-7-23(24)32-25)17-36-29(37)20-5-1-2-6-21(20)30(36)38/h1-10,15,18H,11-14,16-17H2.
What are the key properties of 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione?
2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 521.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]quinoxalin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).