(5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)

C42H51Br3N6O6 — CID 159795869

IUPAC(5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)
SMILESCCN1C(=O)C2CCOCCC2c2cc(Br)cnc21.CCN1C(=O)C2CCOCCC2c2cc(Br)cnc21.CCN1C(=O)[C@H]2CCOCC[C@@H]2c2cc(Br)cnc21
InChIInChI=1S/3C14H17BrN2O2/c3*1-2-17-13-12(7-9(15)8-16-13)10-3-5-19-6-4-11(10)14(17)18/h3*7-8,10-11H,2-6H2,1H3/t10-,11-;;/m0../s1
InChIKeyNJDZMZNEYGGPIZ-ULEGLUPFSA-N
MW975.62 g/mol
LogP8.16
Rot. Bonds3

About (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)

(5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one) (PubChem CID 159795869) has the molecular formula C42H51Br3N6O6 and a molecular weight of 975.62 g/mol. Its IUPAC name is (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one).

Molecular Properties

Compound Name(5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)
PubChem CID159795869
Molecular FormulaC42H51Br3N6O6
Molecular Weight975.62 g/mol
Exact Mass972.14
IUPAC Name(5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)
SMILESCCN1C(=O)C2CCOCCC2c2cc(Br)cnc21.CCN1C(=O)C2CCOCCC2c2cc(Br)cnc21.CCN1C(=O)[C@H]2CCOCC[C@@H]2c2cc(Br)cnc21
InChIInChI=1S/3C14H17BrN2O2/c3*1-2-17-13-12(7-9(15)8-16-13)10-3-5-19-6-4-11(10)14(17)18/h3*7-8,10-11H,2-6H2,1H3/t10-,11-;;/m0../s1
InChIKeyNJDZMZNEYGGPIZ-ULEGLUPFSA-N
XLogP8.16
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.62
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)?
The IUPAC name of (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one) (CID 159795869) is (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one).
What is the SMILES notation for (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)?
The canonical SMILES for (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one) is CCN1C(=O)C2CCOCCC2c2cc(Br)cnc21.CCN1C(=O)C2CCOCCC2c2cc(Br)cnc21.CCN1C(=O)[C@H]2CCOCC[C@@H]2c2cc(Br)cnc21.
What is the InChIKey of (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)?
The InChIKey is NJDZMZNEYGGPIZ-ULEGLUPFSA-N. The full InChI is InChI=1S/3C14H17BrN2O2/c3*1-2-17-13-12(7-9(15)8-16-13)10-3-5-19-6-4-11(10)14(17)18/h3*7-8,10-11H,2-6H2,1H3/t10-,11-;;/m0../s1.
What are the key properties of (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one)?
(5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one) has a molecular weight of 975.62 g/mol, XLogP of 8.16, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,11bS)-10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one;bis(10-bromo-7-ethyl-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-6-one) is sourced from PubChem (CID 159795869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).