8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one

C20H20BrNO2 — CID 135059085

IUPAC8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one
SMILESCOc1ccc(N2C(=O)c3cc(Br)ccc3C3CCCCC32)cc1
InChIInChI=1S/C20H20BrNO2/c1-24-15-9-7-14(8-10-15)22-19-5-3-2-4-17(19)16-11-6-13(21)12-18(16)20(22)23/h6-12,17,19H,2-5H2,1H3
InChIKeyPYAKTLCRSBCSCI-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.14
Rot. Bonds2

About 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one

8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one (PubChem CID 135059085) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one.

Molecular Properties

Compound Name8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one
PubChem CID135059085
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one
SMILESCOc1ccc(N2C(=O)c3cc(Br)ccc3C3CCCCC32)cc1
InChIInChI=1S/C20H20BrNO2/c1-24-15-9-7-14(8-10-15)22-19-5-3-2-4-17(19)16-11-6-13(21)12-18(16)20(22)23/h6-12,17,19H,2-5H2,1H3
InChIKeyPYAKTLCRSBCSCI-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one?
The IUPAC name of 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one (CID 135059085) is 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one.
What is the SMILES notation for 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one?
The canonical SMILES for 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one is COc1ccc(N2C(=O)c3cc(Br)ccc3C3CCCCC32)cc1.
What is the InChIKey of 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one?
The InChIKey is PYAKTLCRSBCSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-24-15-9-7-14(8-10-15)22-19-5-3-2-4-17(19)16-11-6-13(21)12-18(16)20(22)23/h6-12,17,19H,2-5H2,1H3.
What are the key properties of 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one?
8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one has a molecular weight of 386.29 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(4-methoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-6-one is sourced from PubChem (CID 135059085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).