1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one

C19H27N5O3 — CID 138012900

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2nnc3n2CCOCC3)c1C
InChIInChI=1S/C19H27N5O3/c1-11-17(14(4)25)12(2)20-18(11)19(26)13(3)23(5)10-16-22-21-15-6-8-27-9-7-24(15)16/h13,20H,6-10H2,1-5H3
InChIKeyURJSBIIGUMAJOL-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.70
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one (PubChem CID 138012900) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one
PubChem CID138012900
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2nnc3n2CCOCC3)c1C
InChIInChI=1S/C19H27N5O3/c1-11-17(14(4)25)12(2)20-18(11)19(26)13(3)23(5)10-16-22-21-15-6-8-27-9-7-24(15)16/h13,20H,6-10H2,1-5H3
InChIKeyURJSBIIGUMAJOL-UHFFFAOYSA-N
XLogP1.70
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl)methanamine
CID 157016475
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propan-1-one
CID 8924899
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propan-1-one
CID 46631671
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 8925984
2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
CID 138012981
4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide
CID 94026516
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-1-one
CID 55571473
2-[[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8622785
N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
CID 138012988
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41099390
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 51887065

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one (CID 138012900) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2nnc3n2CCOCC3)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one?
The InChIKey is URJSBIIGUMAJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-11-17(14(4)25)12(2)20-18(11)19(26)13(3)23(5)10-16-22-21-15-6-8-27-9-7-24(15)16/h13,20H,6-10H2,1-5H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one has a molecular weight of 373.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one is sourced from PubChem (CID 138012900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).