2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde

C24H24FN3O2 — CID 174371626

IUPAC2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde
SMILESC=C1c2ccccc2C(C=O)N1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H24FN3O2/c1-16-19-4-2-3-5-20(19)22(15-29)28(16)13-12-27-10-8-17(9-11-27)24-21-7-6-18(25)14-23(21)30-26-24/h2-7,14-15,17,22H,1,8-13H2
InChIKeyVCEZVTLTEXAEGX-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde

2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde (PubChem CID 174371626) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde
PubChem CID174371626
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde
SMILESC=C1c2ccccc2C(C=O)N1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H24FN3O2/c1-16-19-4-2-3-5-20(19)22(15-29)28(16)13-12-27-10-8-17(9-11-27)24-21-7-6-18(25)14-23(21)30-26-24/h2-7,14-15,17,22H,1,8-13H2
InChIKeyVCEZVTLTEXAEGX-UHFFFAOYSA-N
XLogP4.37
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19886385
6-fluoro-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 163352050
2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959533
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione
CID 71500717
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 156540523
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde?
The IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde (CID 174371626) is 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde is C=C1c2ccccc2C(C=O)N1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde?
The InChIKey is VCEZVTLTEXAEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-19-4-2-3-5-20(19)22(15-29)28(16)13-12-27-10-8-17(9-11-27)24-21-7-6-18(25)14-23(21)30-26-24/h2-7,14-15,17,22H,1,8-13H2.
What are the key properties of 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde?
2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde has a molecular weight of 405.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylidene-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174371626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).