7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one

C17H20N2O4 — CID 78769592

IUPAC7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
SMILESCN1CCCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C17H20N2O4/c1-18-7-2-8-19(10-9-18)16(20)12-22-14-5-3-13-4-6-17(21)23-15(13)11-14/h3-6,11H,2,7-10,12H2,1H3
InChIKeyNJBPVZWOZYUQAJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.34
Rot. Bonds3

About 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one

7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one (PubChem CID 78769592) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
PubChem CID78769592
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
SMILESCN1CCCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C17H20N2O4/c1-18-7-2-8-19(10-9-18)16(20)12-22-14-5-3-13-4-6-17(21)23-15(13)11-14/h3-6,11H,2,7-10,12H2,1H3
InChIKeyNJBPVZWOZYUQAJ-UHFFFAOYSA-N
XLogP1.34
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387315
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one
CID 171909951
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 16504594
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 92539156
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
CID 8882275
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 120807788
7-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55389703

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one (CID 78769592) is 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one is CN1CCCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1.
What is the InChIKey of 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one?
The InChIKey is NJBPVZWOZYUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-18-7-2-8-19(10-9-18)16(20)12-22-14-5-3-13-4-6-17(21)23-15(13)11-14/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one?
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one has a molecular weight of 316.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 78769592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).