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

C32H29FN2O4 — CID 155295980

IUPACmethyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate
SMILESCOC(=O)c1cc(N2CCCOc3ccc(F)cc32)ccc1N(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29FN2O4/c1-34(31(36)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23)27-16-15-25(21-26(27)32(37)38-2)35-18-9-19-39-29-17-14-24(33)20-28(29)35/h3-8,10-17,20-21,30H,9,18-19H2,1-2H3
InChIKeyHHCJJDBGJZNBCP-UHFFFAOYSA-N
MW524.59 g/mol
LogP6.33
Rot. Bonds6

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

methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate (PubChem CID 155295980) has the molecular formula C32H29FN2O4 and a molecular weight of 524.59 g/mol. Its IUPAC name is methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate
PubChem CID155295980
Molecular FormulaC32H29FN2O4
Molecular Weight524.59 g/mol
Exact Mass524.21
IUPAC Namemethyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate
SMILESCOC(=O)c1cc(N2CCCOc3ccc(F)cc32)ccc1N(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29FN2O4/c1-34(31(36)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23)27-16-15-25(21-26(27)32(37)38-2)35-18-9-19-39-29-17-14-24(33)20-28(29)35/h3-8,10-17,20-21,30H,9,18-19H2,1-2H3
InChIKeyHHCJJDBGJZNBCP-UHFFFAOYSA-N
XLogP6.33
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 ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate?
The IUPAC name of methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate (CID 155295980) is methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate.
What is the SMILES notation for methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate?
The canonical SMILES for methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate is COC(=O)c1cc(N2CCCOc3ccc(F)cc32)ccc1N(C)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate?
The InChIKey is HHCJJDBGJZNBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O4/c1-34(31(36)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23)27-16-15-25(21-26(27)32(37)38-2)35-18-9-19-39-29-17-14-24(33)20-28(29)35/h3-8,10-17,20-21,30H,9,18-19H2,1-2H3.
What are the key properties of methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate?
methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate has a molecular weight of 524.59 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-diphenylacetyl)-methylamino]-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoate is sourced from PubChem (CID 155295980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).