1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one

C23H29N3O3 — CID 130318043

IUPAC1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one
SMILESCOCNc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C23H29N3O3/c1-28-17-24-20-9-8-19-7-6-18-4-2-3-5-21(18)26(22(19)16-20)23(27)10-11-25-12-14-29-15-13-25/h2-5,8-9,16,24H,6-7,10-15,17H2,1H3
InChIKeyDCAZUFOEUXJZNN-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one

1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 130318043) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one
PubChem CID130318043
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one
SMILESCOCNc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2
InChIInChI=1S/C23H29N3O3/c1-28-17-24-20-9-8-19-7-6-18-4-2-3-5-21(18)26(22(19)16-20)23(27)10-11-25-12-14-29-15-13-25/h2-5,8-9,16,24H,6-7,10-15,17H2,1H3
InChIKeyDCAZUFOEUXJZNN-UHFFFAOYSA-N
XLogP3.19
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898
methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 5048652
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
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride
CID 2887985
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
CID 89190365
ethyl N-[10-(3-morpholin-4-ylpropanoyl)-5,5-dioxophenothiazin-2-yl]carbamate
CID 3083448
2-pyrrol-1-yl-1-[2-(pyrrol-1-ylmethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanone
CID 130317895
N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide
CID 1389537
[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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one (CID 130318043) is 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one is COCNc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2.
What is the InChIKey of 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one?
The InChIKey is DCAZUFOEUXJZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-28-17-24-20-9-8-19-7-6-18-4-2-3-5-21(18)26(22(19)16-20)23(27)10-11-25-12-14-29-15-13-25/h2-5,8-9,16,24H,6-7,10-15,17H2,1H3.
What are the key properties of 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one?
1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 395.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 130318043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).