methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C23H28N3O4+ — CID 5048652

IUPACmethyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C23H27N3O4/c1-29-23(28)24-19-9-8-18-7-6-17-4-2-3-5-20(17)26(21(18)16-19)22(27)10-11-25-12-14-30-15-13-25/h2-5,8-9,16H,6-7,10-15H2,1H3,(H,24,28)/p+1
InChIKeyMUHZDPLHUXHUGL-UHFFFAOYSA-O
MW410.49 g/mol
LogP1.93
Rot. Bonds4

About methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 5048652) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID5048652
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Namemethyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C23H27N3O4/c1-29-23(28)24-19-9-8-18-7-6-17-4-2-3-5-20(17)26(21(18)16-19)22(27)10-11-25-12-14-30-15-13-25/h2-5,8-9,16H,6-7,10-15H2,1H3,(H,24,28)/p+1
InChIKeyMUHZDPLHUXHUGL-UHFFFAOYSA-O
XLogP1.93
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate with MolForge

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Related Compounds

[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
CID 6962358
methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 67877133
1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one
CID 130318043
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate
CID 44655591
ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898
[3-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-oxopropyl]-(2-hydroxyethyl)azanium chloride
CID 110169264
ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 19897368
ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127040386
propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 13064308

Frequently Asked Questions

What is the IUPAC name of methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 5048652) is methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is COC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1CC2.
What is the InChIKey of methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is MUHZDPLHUXHUGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-29-23(28)24-19-9-8-18-7-6-17-4-2-3-5-20(17)26(21(18)16-19)22(27)10-11-25-12-14-30-15-13-25/h2-5,8-9,16H,6-7,10-15H2,1H3,(H,24,28)/p+1.
What are the key properties of methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 410.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 5048652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).