8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one

C14H19BrN4O2 — CID 156500206

IUPAC8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one
SMILESC[C@@H]1CN(C2CNc3cc(Br)cnc3NC2=O)C[C@H](C)O1
InChIInChI=1S/C14H19BrN4O2/c1-8-6-19(7-9(2)21-8)12-5-16-11-3-10(15)4-17-13(11)18-14(12)20/h3-4,8-9,12,16H,5-7H2,1-2H3,(H,17,18,20)/t8-,9+,12?
InChIKeyOBAVZWQPPMNYFY-USUYBEQLSA-N
MW355.24 g/mol
LogP1.69
Rot. Bonds1

About 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one

8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one (PubChem CID 156500206) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one.

Molecular Properties

Compound Name8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one
PubChem CID156500206
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one
SMILESC[C@@H]1CN(C2CNc3cc(Br)cnc3NC2=O)C[C@H](C)O1
InChIInChI=1S/C14H19BrN4O2/c1-8-6-19(7-9(2)21-8)12-5-16-11-3-10(15)4-17-13(11)18-14(12)20/h3-4,8-9,12,16H,5-7H2,1-2H3,(H,17,18,20)/t8-,9+,12?
InChIKeyOBAVZWQPPMNYFY-USUYBEQLSA-N
XLogP1.69
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dibromopyridin-2-yl)-2-(morpholin-4-yl)acetamide
CID 661163
N-(5-bromo-2-pyridinyl)-2-(4-morpholinyl)acetamide
CID 1237386
N-(5-bromopyridin-2-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 6467618
3-[6-(Morpholin-4-yl)pyridin-3-yl]-1-(2-oxoazepan-3-yl)urea
CID 53505134
4-(5-Bromo-2-pyridinyl)morpholine-2-carboxamide
CID 72005277
5-Bromo-6-(morpholin-4-yl)pyridin-3-amine
CID 70699552
8-bromo-4-methyl-1H,2H,3H,4H,5H-pyrido[2,3-b][1,4]diazepin-2-one
CID 75356197
7-bromo-3-methyl-1H,2H,3H,4H-pyrido(2,3-b)pyrazin-2-one
CID 79301925
5-Bromo-1,3,8,12-tetraazatricyclo(8.4.0.0,2,7)tetradeca-2,4,6-trien-9-one hydrochloride
CID 165998728
N-isopropyl-N'-(2-morpholino-3-pyridyl)urea
CID 47375907
4-(2-methoxyethyl)-3-oxo-N-propan-2-ylpyrido[2,3-b]pyrazine-2-carboxamide
CID 134800007
N-(5-bromo-2-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 17066616

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one?
The IUPAC name of 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one (CID 156500206) is 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one.
What is the SMILES notation for 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one?
The canonical SMILES for 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one is C[C@@H]1CN(C2CNc3cc(Br)cnc3NC2=O)C[C@H](C)O1.
What is the InChIKey of 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one?
The InChIKey is OBAVZWQPPMNYFY-USUYBEQLSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-8-6-19(7-9(2)21-8)12-5-16-11-3-10(15)4-17-13(11)18-14(12)20/h3-4,8-9,12,16H,5-7H2,1-2H3,(H,17,18,20)/t8-,9+,12?.
What are the key properties of 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one?
8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one has a molecular weight of 355.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one is sourced from PubChem (CID 156500206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).