1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone

C30H33FN2O3 — CID 134793192

IUPAC1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C30H33FN2O3/c1-2-35-27-9-5-3-7-24(27)22-33-20-17-30(36-28-10-6-4-8-26(28)33)15-18-32(19-16-30)29(34)21-23-11-13-25(31)14-12-23/h3-14H,2,15-22H2,1H3
InChIKeyCCXIPWGBBGOBLL-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.62
Rot. Bonds6

About 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone

1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 134793192) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone
PubChem CID134793192
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C30H33FN2O3/c1-2-35-27-9-5-3-7-24(27)22-33-20-17-30(36-28-10-6-4-8-26(28)33)15-18-32(19-16-30)29(34)21-23-11-13-25(31)14-12-23/h3-14H,2,15-22H2,1H3
InChIKeyCCXIPWGBBGOBLL-UHFFFAOYSA-N
XLogP5.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone (CID 134793192) is 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone is CCOc1ccccc1CN1CCC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)Oc2ccccc21.
What is the InChIKey of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is CCXIPWGBBGOBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-2-35-27-9-5-3-7-24(27)22-33-20-17-30(36-28-10-6-4-8-26(28)33)15-18-32(19-16-30)29(34)21-23-11-13-25(31)14-12-23/h3-14H,2,15-22H2,1H3.
What are the key properties of 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone?
1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 488.60 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 134793192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).