2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone

C12H17N3O2 — CID 84628159

IUPAC2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
SMILESCOc1ccc2c(c1)NCCCN2C(=O)CN
InChIInChI=1S/C12H17N3O2/c1-17-9-3-4-11-10(7-9)14-5-2-6-15(11)12(16)8-13/h3-4,7,14H,2,5-6,8,13H2,1H3
InChIKeyXTGWVUVWVWIZND-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.80
Rot. Bonds2

About 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone

2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone (PubChem CID 84628159) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
PubChem CID84628159
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
SMILESCOc1ccc2c(c1)NCCCN2C(=O)CN
InChIInChI=1S/C12H17N3O2/c1-17-9-3-4-11-10(7-9)14-5-2-6-15(11)12(16)8-13/h3-4,7,14H,2,5-6,8,13H2,1H3
InChIKeyXTGWVUVWVWIZND-UHFFFAOYSA-N
XLogP0.80
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119310079
2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84627549
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
2-(1-aminocyclopentyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 64679011
1-[1-(2-aminoacetyl)piperidin-4-yl]-7-methoxy-4,5-dihydro-3H-1,3-benzodiazepin-2-one
CID 90739956
7-methoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
CID 175202252
1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid
CID 82626586
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
2-amino-1-(5,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 84627523
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 115311228
3-amino-1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propan-1-one
CID 4740951
1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid
CID 84639195

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The IUPAC name of 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone (CID 84628159) is 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone is COc1ccc2c(c1)NCCCN2C(=O)CN.
What is the InChIKey of 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The InChIKey is XTGWVUVWVWIZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-17-9-3-4-11-10(7-9)14-5-2-6-15(11)12(16)8-13/h3-4,7,14H,2,5-6,8,13H2,1H3.
What are the key properties of 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone has a molecular weight of 235.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 84628159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).