tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C27H28N2O4 — CID 14590302

IUPACtert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)CCc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31)
InChIKeyQYPQPHZJHKGOLX-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 14590302) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID14590302
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nametert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)CCc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31)
InChIKeyQYPQPHZJHKGOLX-UHFFFAOYSA-N
XLogP4.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
CID 14017565
[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
CID 91206647
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962
(2S)-2-(methylamino)-N-[(3S)-1-(naphthalen-2-ylmethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72712334
tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 67664731
[2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
CID 86754460
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid
CID 118555760
4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
CID 139923956
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 22313500
tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate
CID 54075738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (CID 14590302) is tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)CCc2ccccc21.
What is the InChIKey of tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is QYPQPHZJHKGOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 444.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 14590302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).