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

C23H24BrNO5 — CID 145147642

IUPAC22-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
SMILESCC.COc1ccc2c(Br)c3n(c(=O)c2c1OC)CCCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H18BrNO5.C2H6/c1-25-14-6-5-12-17(20(14)26-2)21(24)23-7-3-4-11-8-15-16(28-10-27-15)9-13(11)19(23)18(12)22;1-2/h5-6,8-9H,3-4,7,10H2,1-2H3;1-2H3
InChIKeyQLHRVNXMUOJREP-UHFFFAOYSA-N
MW474.35 g/mol
LogP5.15
Rot. Bonds2

About 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

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 (PubChem CID 145147642) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID145147642
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name22-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
SMILESCC.COc1ccc2c(Br)c3n(c(=O)c2c1OC)CCCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H18BrNO5.C2H6/c1-25-14-6-5-12-17(20(14)26-2)21(24)23-7-3-4-11-8-15-16(28-10-27-15)9-13(11)19(23)18(12)22;1-2/h5-6,8-9H,3-4,7,10H2,1-2H3;1-2H3
InChIKeyQLHRVNXMUOJREP-UHFFFAOYSA-N
XLogP5.15
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
CID 145147637
13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
CID 70831135
(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
CID 10740711
(14S)-14-deuterio-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792518
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826126
6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 125429610
2-(bromomethyl)pyridine;1-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-yl)propan-2-one;16,17-dimethoxy-21-(pyridin-2-ylmethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;16,17-dimethoxy-21-(pyridin-2-ylmethyl)-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;bromide
CID 160807157
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
CID 162949981
17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one
CID 24781296
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azoniatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one chloride
CID 43834458

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COc1ccc2c(Br)c3n(c(=O)c2c1OC)CCCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 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?
The InChIKey is QLHRVNXMUOJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5.C2H6/c1-25-14-6-5-12-17(20(14)26-2)21(24)23-7-3-4-11-8-15-16(28-10-27-15)9-13(11)19(23)18(12)22;1-2/h5-6,8-9H,3-4,7,10H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 474.35 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145147642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).