[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C29H32N2O4 — CID 24653006

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H32N2O4/c32-26(31-24-7-3-1-5-22(24)9-10-23-6-2-4-8-25(23)31)18-35-27(33)17-30-28(34)29-14-19-11-20(15-29)13-21(12-19)16-29/h1-8,19-21H,9-18H2,(H,30,34)
InChIKeyGFXYWBPNUJKENJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.33
Rot. Bonds5

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 24653006) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID24653006
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H32N2O4/c32-26(31-24-7-3-1-5-22(24)9-10-23-6-2-4-8-25(23)31)18-35-27(33)17-30-28(34)29-14-19-11-20(15-29)13-21(12-19)16-29/h1-8,19-21H,9-18H2,(H,30,34)
InChIKeyGFXYWBPNUJKENJ-UHFFFAOYSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate with MolForge

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Related Compounds

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 46667320
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 8002354
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190874
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4553339
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251664
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190949
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 51868528
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190863
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190927

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 24653006) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCC(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is GFXYWBPNUJKENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c32-26(31-24-7-3-1-5-22(24)9-10-23-6-2-4-8-25(23)31)18-35-27(33)17-30-28(34)29-14-19-11-20(15-29)13-21(12-19)16-29/h1-8,19-21H,9-18H2,(H,30,34).
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 472.59 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 24653006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).