N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

C20H21BrN2O3 — CID 4893288

IUPACN-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c21-16-3-1-4-17(11-16)22-20(24)13-23-6-5-14-9-18-19(10-15(14)12-23)26-8-2-7-25-18/h1,3-4,9-11H,2,5-8,12-13H2,(H,22,24)
InChIKeyLGEVSBVTJAFGCH-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.61
Rot. Bonds3

About N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (PubChem CID 4893288) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
PubChem CID4893288
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c21-16-3-1-4-17(11-16)22-20(24)13-23-6-5-14-9-18-19(10-15(14)12-23)26-8-2-7-25-18/h1,3-4,9-11H,2,5-8,12-13H2,(H,22,24)
InChIKeyLGEVSBVTJAFGCH-UHFFFAOYSA-N
XLogP3.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4970349
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4897544
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
N-(3-bromophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086174
N-(3-bromophenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681799
N-(3-bromophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 2124819
1-[2-(3-bromoanilino)-2-oxoethyl]-4-methylpiperidine-4-carboxylic acid
CID 63124915
1-[2-(3-bromoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8530969
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55494077
N-(3-chlorophenyl)-2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)acetamide
CID 110070908

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (CID 4893288) is N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The InChIKey is LGEVSBVTJAFGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-16-3-1-4-17(11-16)22-20(24)13-23-6-5-14-9-18-19(10-15(14)12-23)26-8-2-7-25-18/h1,3-4,9-11H,2,5-8,12-13H2,(H,22,24).
What are the key properties of N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide has a molecular weight of 417.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is sourced from PubChem (CID 4893288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).