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

C31H28FN3O4 — CID 155296042

IUPACmethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1N(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28FN3O4/c1-34(30(36)29(21-10-5-3-6-11-21)22-12-7-4-8-13-22)26-20-33-28(19-24(26)31(37)38-2)35-16-9-17-39-27-15-14-23(32)18-25(27)35/h3-8,10-15,18-20,29H,9,16-17H2,1-2H3
InChIKeyDQGBFFBZRZFNFL-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.72
Rot. Bonds6

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

methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate (PubChem CID 155296042) has the molecular formula C31H28FN3O4 and a molecular weight of 525.58 g/mol. Its IUPAC name is methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
PubChem CID155296042
Molecular FormulaC31H28FN3O4
Molecular Weight525.58 g/mol
Exact Mass525.21
IUPAC Namemethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1N(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28FN3O4/c1-34(30(36)29(21-10-5-3-6-11-21)22-12-7-4-8-13-22)26-20-33-28(19-24(26)31(37)38-2)35-16-9-17-39-27-15-14-23(32)18-25(27)35/h3-8,10-15,18-20,29H,9,16-17H2,1-2H3
InChIKeyDQGBFFBZRZFNFL-UHFFFAOYSA-N
XLogP5.72
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
CID 155296002
methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
CID 155295946
2-(1,3-benzoxazol-2-yl)-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzoic acid;2-(1,3-benzoxazol-2-yl)-5-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-3-carboxylic acid;5-(1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylic acid;5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)pyridine-4-carboxylic acid;5-(5-fluoro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylic acid;5-(6-fluoro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylic acid
CID 164981304
methyl 6-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpyridine-3-carboxylate
CID 102545818
methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 122282474
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
CID 18378569
(2-phenylpyrimidin-5-yl) N-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)carbamate
CID 71134367
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
[5-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-pyridinyl]methanol
CID 114920488
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate (CID 155296042) is methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate is COC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1N(C)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
The InChIKey is DQGBFFBZRZFNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4/c1-34(30(36)29(21-10-5-3-6-11-21)22-12-7-4-8-13-22)26-20-33-28(19-24(26)31(37)38-2)35-16-9-17-39-27-15-14-23(32)18-25(27)35/h3-8,10-15,18-20,29H,9,16-17H2,1-2H3.
What are the key properties of methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate has a molecular weight of 525.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate is sourced from PubChem (CID 155296042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).