methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate

C32H29FN2O4 — CID 164822497

IUPACmethyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate
SMILESCOC(=O)c1cccc(N(C)C(=O)C(c2ccccc2)(c2ccccc2)N2CCCOc3ccc(F)cc32)c1
InChIInChI=1S/C32H29FN2O4/c1-34(27-16-9-11-23(21-27)30(36)38-2)31(37)32(24-12-5-3-6-13-24,25-14-7-4-8-15-25)35-19-10-20-39-29-18-17-26(33)22-28(29)35/h3-9,11-18,21-22H,10,19-20H2,1-2H3
InChIKeyCTLRNLHOJKCXPB-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.81
Rot. Bonds6

About methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate

methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate (PubChem CID 164822497) has the molecular formula C32H29FN2O4 and a molecular weight of 524.59 g/mol. Its IUPAC name is methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate
PubChem CID164822497
Molecular FormulaC32H29FN2O4
Molecular Weight524.59 g/mol
Exact Mass524.21
IUPAC Namemethyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate
SMILESCOC(=O)c1cccc(N(C)C(=O)C(c2ccccc2)(c2ccccc2)N2CCCOc3ccc(F)cc32)c1
InChIInChI=1S/C32H29FN2O4/c1-34(27-16-9-11-23(21-27)30(36)38-2)31(37)32(24-12-5-3-6-13-24,25-14-7-4-8-15-25)35-19-10-20-39-29-18-17-26(33)22-28(29)35/h3-9,11-18,21-22H,10,19-20H2,1-2H3
InChIKeyCTLRNLHOJKCXPB-UHFFFAOYSA-N
XLogP5.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(111C)methyl 2-[(N-acetyl-2-phenoxyanilino)methyl]benzoate
CID 11624963
3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]benzamide
CID 137659234
(2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
CID 122535106
(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
CID 122535107
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
[4-[4-[4-(2-Ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate
CID 5215798
(4-Fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 134793294
N-acetyl-N-(2-methoxycarbonylbenzyl)-2-phenoxyaniline
CID 9842567
(2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
CID 122535105
CID 46036147
CID 46036147
(2-Fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 134795294
[5-[(2-Ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone
CID 134795545

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate?
The IUPAC name of methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate (CID 164822497) is methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate is COC(=O)c1cccc(N(C)C(=O)C(c2ccccc2)(c2ccccc2)N2CCCOc3ccc(F)cc32)c1.
What is the InChIKey of methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate?
The InChIKey is CTLRNLHOJKCXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O4/c1-34(27-16-9-11-23(21-27)30(36)38-2)31(37)32(24-12-5-3-6-13-24,25-14-7-4-8-15-25)35-19-10-20-39-29-18-17-26(33)22-28(29)35/h3-9,11-18,21-22H,10,19-20H2,1-2H3.
What are the key properties of methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate?
methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate has a molecular weight of 524.59 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,2-diphenylacetyl]-methylamino]benzoate is sourced from PubChem (CID 164822497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).