1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

C21H30N2O4 — CID 110806798

IUPAC1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2cc3c(cc2C)OCCO3)CC1
InChIInChI=1S/C21H30N2O4/c1-3-4-6-20(24)22-7-5-8-23(10-9-22)21(25)15-17-14-19-18(13-16(17)2)26-11-12-27-19/h13-14H,3-12,15H2,1-2H3
InChIKeySMGQYJMBACJJJW-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one

1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110806798) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110806798
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)Cc2cc3c(cc2C)OCCO3)CC1
InChIInChI=1S/C21H30N2O4/c1-3-4-6-20(24)22-7-5-8-23(10-9-22)21(25)15-17-14-19-18(13-16(17)2)26-11-12-27-19/h13-14H,3-12,15H2,1-2H3
InChIKeySMGQYJMBACJJJW-UHFFFAOYSA-N
XLogP2.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one with MolForge

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Related Compounds

1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 110800779
1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770188
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810001
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazin-1-ylethanone
CID 98020112
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110801706
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110800562
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770175
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633
1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797231
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one (CID 110806798) is 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)Cc2cc3c(cc2C)OCCO3)CC1.
What is the InChIKey of 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is SMGQYJMBACJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-4-6-20(24)22-7-5-8-23(10-9-22)21(25)15-17-14-19-18(13-16(17)2)26-11-12-27-19/h13-14H,3-12,15H2,1-2H3.
What are the key properties of 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one?
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 374.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110806798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).