(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone

C19H16BrNO5 — CID 10740711

IUPAC(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
SMILESCOc1ccc(C(=O)C2=NCCc3cc4c(cc32)OCO4)c(Br)c1OC
InChIInChI=1S/C19H16BrNO5/c1-23-13-4-3-11(16(20)19(13)24-2)18(22)17-12-8-15-14(25-9-26-15)7-10(12)5-6-21-17/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyRYRVBRGVJVFIAL-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.42
Rot. Bonds4

About (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone

(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone (PubChem CID 10740711) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
PubChem CID10740711
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Name(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
SMILESCOc1ccc(C(=O)C2=NCCc3cc4c(cc32)OCO4)c(Br)c1OC
InChIInChI=1S/C19H16BrNO5/c1-23-13-4-3-11(16(20)19(13)24-2)18(22)17-12-8-15-14(25-9-26-15)7-10(12)5-6-21-17/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyRYRVBRGVJVFIAL-UHFFFAOYSA-N
XLogP3.42
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone with MolForge

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Related Compounds

ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
(2-chlorophenyl)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanone
CID 10568385
(2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone
CID 129012233
22-bromo-17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,16(21),17,19-heptaen-15-one;ethane
CID 145147642
(4-bromo-1,3-benzodioxol-5-yl)-(6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)methanone
CID 10554883
(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-phenylmethanone
CID 3542629
2-carboxyphenolate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 54731523
(7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(3-hydroxyphenyl)methanone
CID 134868927
methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
CID 10206519
2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-14-yl)acetic acid
CID 3449604
(2E)-7,8-dimethoxy-2-trimethylsilyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),2,4(9),5,7,14,16(20)-heptaen-10-one
CID 10812316
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone?
The IUPAC name of (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone (CID 10740711) is (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone.
What is the SMILES notation for (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone?
The canonical SMILES for (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone is COc1ccc(C(=O)C2=NCCc3cc4c(cc32)OCO4)c(Br)c1OC.
What is the InChIKey of (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone?
The InChIKey is RYRVBRGVJVFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-23-13-4-3-11(16(20)19(13)24-2)18(22)17-12-8-15-14(25-9-26-15)7-10(12)5-6-21-17/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone?
(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone has a molecular weight of 418.24 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone is sourced from PubChem (CID 10740711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).