tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C23H27FN2O4 — CID 57440311

IUPACtert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(=O)Nc1ccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)c(F)c1
InChIInChI=1S/C23H27FN2O4/c1-15(27)25-18-6-8-21(20(24)14-18)29-19-7-5-16-9-11-26(12-10-17(16)13-19)22(28)30-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)
InChIKeyKQKBFABTIZUAGN-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 57440311) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID57440311
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Nametert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(=O)Nc1ccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)c(F)c1
InChIInChI=1S/C23H27FN2O4/c1-15(27)25-18-6-8-21(20(24)14-18)29-19-7-5-16-9-11-26(12-10-17(16)13-19)22(28)30-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)
InChIKeyKQKBFABTIZUAGN-UHFFFAOYSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-fluoro-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]acetamide
CID 139760288
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 7-[[3-(2-oxopyrrolidin-1-yl)-1,2-dihydropyridin-6-yl]oxy]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 91542079
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 57440311) is tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(=O)Nc1ccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)c(F)c1.
What is the InChIKey of tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is KQKBFABTIZUAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-15(27)25-18-6-8-21(20(24)14-18)29-19-7-5-16-9-11-26(12-10-17(16)13-19)22(28)30-23(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-acetamido-2-fluorophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 57440311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).