(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C27H30FN3O5 — CID 18467304

IUPAC(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCC(CN1CCC(c2noc3cc(F)ccc23)CC1)N1Cc2ccccc2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26FN3O.C4H4O4/c1-16(27-14-18-4-2-3-5-19(18)15-27)13-26-10-8-17(9-11-26)23-21-7-6-20(24)12-22(21)28-25-23;5-3(6)1-2-4(7)8/h2-7,12,16-17H,8-11,13-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIYKJLURKWHFODO-WLHGVMLRSA-N
MW495.55 g/mol
LogP4.26
Rot. Bonds6

About (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 18467304) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID18467304
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCC(CN1CCC(c2noc3cc(F)ccc23)CC1)N1Cc2ccccc2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26FN3O.C4H4O4/c1-16(27-14-18-4-2-3-5-19(18)15-27)13-26-10-8-17(9-11-26)23-21-7-6-20(24)12-22(21)28-25-23;5-3(6)1-2-4(7)8/h2-7,12,16-17H,8-11,13-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIYKJLURKWHFODO-WLHGVMLRSA-N
XLogP4.26
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 18467304) is (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is CC(CN1CCC(c2noc3cc(F)ccc23)CC1)N1Cc2ccccc2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is IYKJLURKWHFODO-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H26FN3O.C4H4O4/c1-16(27-14-18-4-2-3-5-19(18)15-27)13-26-10-8-17(9-11-26)23-21-7-6-20(24)12-22(21)28-25-23;5-3(6)1-2-4(7)8/h2-7,12,16-17H,8-11,13-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 495.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 18467304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).