methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate

C30H30F2N2O4 — CID 122535185

IUPACmethyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N2CCCOc3cc(F)c(F)cc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30F2N2O4/c1-37-30(36)26-17-22(33-14-8-16-38-27-19-24(32)23(31)18-25(27)33)13-15-34(26)29(35)28(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,18-19,22,26,28H,8,13-17H2,1H3/t22-,26+/m1/s1
InChIKeyHWFBMVZGPFCTNS-GJZUVCINSA-N
MW520.58 g/mol
LogP4.92
Rot. Bonds5

About methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate

methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate (PubChem CID 122535185) has the molecular formula C30H30F2N2O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate
PubChem CID122535185
Molecular FormulaC30H30F2N2O4
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Namemethyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N2CCCOc3cc(F)c(F)cc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30F2N2O4/c1-37-30(36)26-17-22(33-14-8-16-38-27-19-24(32)23(31)18-25(27)33)13-15-34(26)29(35)28(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,18-19,22,26,28H,8,13-17H2,1H3/t22-,26+/m1/s1
InChIKeyHWFBMVZGPFCTNS-GJZUVCINSA-N
XLogP4.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate with MolForge

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Related Compounds

CID 9803032
CID 9803032
CID 70694460
CID 70694460
CID 9824305
CID 9824305
CID 122535106
CID 122535106
CID 122535107
CID 122535107
CID 134791678
CID 134791678
CID 4918231
CID 4918231
CID 71716142
CID 71716142
CID 71720407
CID 71720407
CID 134793042
CID 134793042
CID 134793192
CID 134793192
CID 134793294
CID 134793294

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate (CID 122535185) is methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N2CCCOc3cc(F)c(F)cc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate?
The InChIKey is HWFBMVZGPFCTNS-GJZUVCINSA-N. The full InChI is InChI=1S/C30H30F2N2O4/c1-37-30(36)26-17-22(33-14-8-16-38-27-19-24(32)23(31)18-25(27)33)13-15-34(26)29(35)28(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,18-19,22,26,28H,8,13-17H2,1H3/t22-,26+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate?
methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 122535185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).