4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide

C29H35FN2O3 — CID 163467068

IUPAC4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide
SMILESC=COCCN(C)C(=O)c1ccc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C29H35FN2O3/c1-3-34-18-17-31(2)28(33)25-9-7-22(20-26(25)30)21-8-10-27-23(19-21)11-12-29(35-27)13-15-32(16-14-29)24-5-4-6-24/h3,7-10,19-20,24H,1,4-6,11-18H2,2H3
InChIKeyBTMUTQBSIWYILN-UHFFFAOYSA-N
MW478.61 g/mol
LogP5.44
Rot. Bonds7

About 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide

4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide (PubChem CID 163467068) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide
PubChem CID163467068
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide
SMILESC=COCCN(C)C(=O)c1ccc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F
InChIInChI=1S/C29H35FN2O3/c1-3-34-18-17-31(2)28(33)25-9-7-22(20-26(25)30)21-8-10-27-23(19-21)11-12-29(35-27)13-15-32(16-14-29)24-5-4-6-24/h3,7-10,19-20,24H,1,4-6,11-18H2,2H3
InChIKeyBTMUTQBSIWYILN-UHFFFAOYSA-N
XLogP5.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide (CID 163467068) is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide is C=COCCN(C)C(=O)c1ccc(-c2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)cc1F.
What is the InChIKey of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide?
The InChIKey is BTMUTQBSIWYILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-3-34-18-17-31(2)28(33)25-9-7-22(20-26(25)30)21-8-10-27-23(19-21)11-12-29(35-27)13-15-32(16-14-29)24-5-4-6-24/h3,7-10,19-20,24H,1,4-6,11-18H2,2H3.
What are the key properties of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide?
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide has a molecular weight of 478.61 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-(2-ethenoxyethyl)-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 163467068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).