1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C20H23N3O4 — CID 110816528

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H23N3O4/c24-19(12-15-4-5-21-14-15)22-6-1-7-23(9-8-22)20(25)16-2-3-17-18(13-16)27-11-10-26-17/h2-5,13-14,21H,1,6-12H2
InChIKeyKTWOJEFFCLIMIL-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.70
Rot. Bonds3

About 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110816528) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110816528
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H23N3O4/c24-19(12-15-4-5-21-14-15)22-6-1-7-23(9-8-22)20(25)16-2-3-17-18(13-16)27-11-10-26-17/h2-5,13-14,21H,1,6-12H2
InChIKeyKTWOJEFFCLIMIL-UHFFFAOYSA-N
XLogP1.70
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816888
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815910
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815539
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110814857
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110816528) is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is O=C(Cc1cc[nH]c1)N1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is KTWOJEFFCLIMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-19(12-15-4-5-21-14-15)22-6-1-7-23(9-8-22)20(25)16-2-3-17-18(13-16)27-11-10-26-17/h2-5,13-14,21H,1,6-12H2.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 369.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110816528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).