methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate

C24H23FN2O5S — CID 144692531

IUPACmethyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
InChIInChI=1S/C24H23FN2O5S/c1-30-23(28)22-20(7-10-33-22)26-24(29)27-8-9-32-21-6-5-17(11-18(21)13-27)15-31-14-16-3-2-4-19(25)12-16/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,29)
InChIKeyNIIUWIILLFLZBV-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.82
Rot. Bonds6

About methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 144692531) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID144692531
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Namemethyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
InChIInChI=1S/C24H23FN2O5S/c1-30-23(28)22-20(7-10-33-22)26-24(29)27-8-9-32-21-6-5-17(11-18(21)13-27)15-31-14-16-3-2-4-19(25)12-16/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,29)
InChIKeyNIIUWIILLFLZBV-UHFFFAOYSA-N
XLogP4.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46394375
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
N-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837601
7-[(3-fluorophenyl)methoxymethyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 46394416
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837948
7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837765
7-[(4-chlorophenyl)methoxymethyl]-N-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837945
ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate
CID 50837926
methyl 3-[[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17087369
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
methyl 3-[[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]acetyl]amino]thiophene-2-carboxylate
CID 55827383
4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate (CID 144692531) is methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1.
What is the InChIKey of methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is NIIUWIILLFLZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-30-23(28)22-20(7-10-33-22)26-24(29)27-8-9-32-21-6-5-17(11-18(21)13-27)15-31-14-16-3-2-4-19(25)12-16/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,29).
What are the key properties of methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 144692531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).