3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one

C19H28N2O4S — CID 97203723

IUPAC3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCN(C)[C@@H]1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C19H28N2O4S/c1-20(17-8-12-26(23,24)14-17)9-7-19(22)21-10-5-15-3-4-18(25-2)13-16(15)6-11-21/h3-4,13,17H,5-12,14H2,1-2H3/t17-/m1/s1
InChIKeyYKHKSYBQMMNWBO-QGZVFWFLSA-N
MW380.51 g/mol
LogP1.13
Rot. Bonds5

About 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one

3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one (PubChem CID 97203723) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
PubChem CID97203723
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCN(C)[C@@H]1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C19H28N2O4S/c1-20(17-8-12-26(23,24)14-17)9-7-19(22)21-10-5-15-3-4-18(25-2)13-16(15)6-11-21/h3-4,13,17H,5-12,14H2,1-2H3/t17-/m1/s1
InChIKeyYKHKSYBQMMNWBO-QGZVFWFLSA-N
XLogP1.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 118769892
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 125159003
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
CID 35030324
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 131951934
N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 95335063
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one (CID 97203723) is 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one.
What is the SMILES notation for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The canonical SMILES for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one is COc1ccc2c(c1)CCN(C(=O)CCN(C)[C@@H]1CCS(=O)(=O)C1)CC2.
What is the InChIKey of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The InChIKey is YKHKSYBQMMNWBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-20(17-8-12-26(23,24)14-17)9-7-19(22)21-10-5-15-3-4-18(25-2)13-16(15)6-11-21/h3-4,13,17H,5-12,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one has a molecular weight of 380.51 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one is sourced from PubChem (CID 97203723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).