methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

C24H27FN2O4 — CID 45165735

IUPACmethyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C24H27FN2O4/c1-30-24(29)21-4-2-3-11-26(21)15-17-5-10-22-19(14-17)16-27(12-13-31-22)23(28)18-6-8-20(25)9-7-18/h5-10,14,21H,2-4,11-13,15-16H2,1H3
InChIKeyQPASGHGWKRYROQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.39
Rot. Bonds4

About methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (PubChem CID 45165735) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
PubChem CID45165735
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Namemethyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C24H27FN2O4/c1-30-24(29)21-4-2-3-11-26(21)15-17-5-10-22-19(14-17)16-27(12-13-31-22)23(28)18-6-8-20(25)9-7-18/h5-10,14,21H,2-4,11-13,15-16H2,1H3
InChIKeyQPASGHGWKRYROQ-UHFFFAOYSA-N
XLogP3.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (CID 45165735) is methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)CCO2.
What is the InChIKey of methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The InChIKey is QPASGHGWKRYROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-30-24(29)21-4-2-3-11-26(21)15-17-5-10-22-19(14-17)16-27(12-13-31-22)23(28)18-6-8-20(25)9-7-18/h5-10,14,21H,2-4,11-13,15-16H2,1H3.
What are the key properties of methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 45165735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).