(12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one

C14H15BrN2O — CID 98102097

IUPAC(12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one
SMILESO=C1C2=C(CCCCCC2)N=C2C=C(Br)C=N[C@H]12
InChIInChI=1S/C14H15BrN2O/c15-9-7-12-13(16-8-9)14(18)10-5-3-1-2-4-6-11(10)17-12/h7-8,13H,1-6H2/t13-/m0/s1
InChIKeyZIDWZKDNRYBPOW-ZDUSSCGKSA-N
MW307.19 g/mol
LogP3.35
Rot. Bonds

About (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one

(12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one (PubChem CID 98102097) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one.

Molecular Properties

Compound Name(12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one
PubChem CID98102097
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name(12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one
SMILESO=C1C2=C(CCCCCC2)N=C2C=C(Br)C=N[C@H]12
InChIInChI=1S/C14H15BrN2O/c15-9-7-12-13(16-8-9)14(18)10-5-3-1-2-4-6-11(10)17-12/h7-8,13H,1-6H2/t13-/m0/s1
InChIKeyZIDWZKDNRYBPOW-ZDUSSCGKSA-N
XLogP3.35
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one?
The IUPAC name of (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one (CID 98102097) is (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one.
What is the SMILES notation for (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one?
The canonical SMILES for (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one is O=C1C2=C(CCCCCC2)N=C2C=C(Br)C=N[C@H]12.
What is the InChIKey of (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one?
The InChIKey is ZIDWZKDNRYBPOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-9-7-12-13(16-8-9)14(18)10-5-3-1-2-4-6-11(10)17-12/h7-8,13H,1-6H2/t13-/m0/s1.
What are the key properties of (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one?
(12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one has a molecular weight of 307.19 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-3-bromo-7,8,9,10,11,12a-hexahydro-6H-cycloocta[b][1,5]naphthyridin-12-one is sourced from PubChem (CID 98102097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).