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

C31H29FN4O4 — CID 155295967

IUPACethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCOc3ccc(F)cc32)ncc1N(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29FN4O4/c1-3-39-30(38)28-25(20-33-31(34-28)36-17-10-18-40-26-16-15-23(32)19-24(26)36)35(2)29(37)27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-16,19-20,27H,3,10,17-18H2,1-2H3
InChIKeyHDQLDZFHDQUQQA-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.51
Rot. Bonds7

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

ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate (PubChem CID 155295967) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate
PubChem CID155295967
Molecular FormulaC31H29FN4O4
Molecular Weight540.60 g/mol
Exact Mass540.22
IUPAC Nameethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCOc3ccc(F)cc32)ncc1N(C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29FN4O4/c1-3-39-30(38)28-25(20-33-31(34-28)36-17-10-18-40-26-16-15-23(32)19-24(26)36)35(2)29(37)27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-16,19-20,27H,3,10,17-18H2,1-2H3
InChIKeyHDQLDZFHDQUQQA-UHFFFAOYSA-N
XLogP5.51
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
CID 155296042
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
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine
CID 116649056
ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742747
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
CID 70097120
ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 92875501
ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate
CID 107630303

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate (CID 155295967) is ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCCOc3ccc(F)cc32)ncc1N(C)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate?
The InChIKey is HDQLDZFHDQUQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-3-39-30(38)28-25(20-33-31(34-28)36-17-10-18-40-26-16-15-23(32)19-24(26)36)35(2)29(37)27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-16,19-20,27H,3,10,17-18H2,1-2H3.
What are the key properties of ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate?
ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2-diphenylacetyl)-methylamino]-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 155295967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).