(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone

C20H19BrN2O2S — CID 122174893

IUPAC(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone
SMILESCCC1=Nc2cc(C(=O)N3CCOCC3)ccc2Sc2ccc(Br)cc21
InChIInChI=1S/C20H19BrN2O2S/c1-2-16-15-12-14(21)4-6-18(15)26-19-5-3-13(11-17(19)22-16)20(24)23-7-9-25-10-8-23/h3-6,11-12H,2,7-10H2,1H3
InChIKeyYEERCGUAGOEYFO-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.92
Rot. Bonds2

About (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone

(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone (PubChem CID 122174893) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone
PubChem CID122174893
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone
SMILESCCC1=Nc2cc(C(=O)N3CCOCC3)ccc2Sc2ccc(Br)cc21
InChIInChI=1S/C20H19BrN2O2S/c1-2-16-15-12-14(21)4-6-18(15)26-19-5-3-13(11-17(19)22-16)20(24)23-7-9-25-10-8-23/h3-6,11-12H,2,7-10H2,1H3
InChIKeyYEERCGUAGOEYFO-UHFFFAOYSA-N
XLogP4.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
ethane;(3-ethylphenyl)-morpholin-4-ylmethanone
CID 143725238
ethane;(6-methylnaphthalen-2-yl)-morpholin-4-ylmethanone
CID 143890558
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
2-ethyl-5-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 65370060
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916
(4-bromophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748441
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
[6-(5-bromo-1,3-dihydroisoindol-2-yl)-5-chloro-3-pyridinyl]-morpholin-4-ylmethanone
CID 133471711
(6-bromoisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 71249567
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322
5-bromo-2-chloro-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17172946

Frequently Asked Questions

What is the IUPAC name of (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone?
The IUPAC name of (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone (CID 122174893) is (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone is CCC1=Nc2cc(C(=O)N3CCOCC3)ccc2Sc2ccc(Br)cc21.
What is the InChIKey of (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone?
The InChIKey is YEERCGUAGOEYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-2-16-15-12-14(21)4-6-18(15)26-19-5-3-13(11-17(19)22-16)20(24)23-7-9-25-10-8-23/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone?
(8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone has a molecular weight of 431.36 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-6-ethylbenzo[b][1,4]benzothiazepin-3-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 122174893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).