8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one

C33H35N3O4S — CID 25169995

IUPAC8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
SMILESCN1CCCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIInChI=1S/C33H35N3O4S/c1-34-12-5-13-35(15-14-34)16-21-39-28-11-10-24(33-31(28)26-6-2-3-9-29(26)41-33)23-7-4-8-25-27(37)22-30(40-32(23)25)36-17-19-38-20-18-36/h2-4,6-11,22H,5,12-21H2,1H3
InChIKeyHLKINVGFHAEADS-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.68
Rot. Bonds6

About 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one

8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one (PubChem CID 25169995) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
PubChem CID25169995
Molecular FormulaC33H35N3O4S
Molecular Weight569.73 g/mol
Exact Mass569.23
IUPAC Name8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
SMILESCN1CCCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIInChI=1S/C33H35N3O4S/c1-34-12-5-13-35(15-14-34)16-21-39-28-11-10-24(33-31(28)26-6-2-3-9-29(26)41-33)23-7-4-8-25-27(37)22-30(40-32(23)25)36-17-19-38-20-18-36/h2-4,6-11,22H,5,12-21H2,1H3
InChIKeyHLKINVGFHAEADS-UHFFFAOYSA-N
XLogP5.68
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid
CID 59752265
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71819013
3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818726
4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophene-1-diazonium
CID 58285123
2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 59752259
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818872
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide
CID 71819014
8-(9-hydroxydibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one
CID 54757264
2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 71817380
8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
CID 178116118
8-(7-methyldibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one
CID 54757057
N,1-dimethyl-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]piperidine-3-carboxamide
CID 89004316

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
The IUPAC name of 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one (CID 25169995) is 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
The canonical SMILES for 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one is CN1CCCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1.
What is the InChIKey of 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
The InChIKey is HLKINVGFHAEADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-34-12-5-13-35(15-14-34)16-21-39-28-11-10-24(33-31(28)26-6-2-3-9-29(26)41-33)23-7-4-8-25-27(37)22-30(40-32(23)25)36-17-19-38-20-18-36/h2-4,6-11,22H,5,12-21H2,1H3.
What are the key properties of 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one has a molecular weight of 569.73 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 25169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).