6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C23H24N2O2 — CID 71660771

IUPAC6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESO=C1CCCC2CC(Nc3nc4ccccc4o3)CC(c3ccccc3)C12
InChIInChI=1S/C23H24N2O2/c26-20-11-6-9-16-13-17(14-18(22(16)20)15-7-2-1-3-8-15)24-23-25-19-10-4-5-12-21(19)27-23/h1-5,7-8,10,12,16-18,22H,6,9,11,13-14H2,(H,24,25)
InChIKeyXZHFTMODJWNMLW-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.17
Rot. Bonds3

About 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 71660771) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID71660771
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESO=C1CCCC2CC(Nc3nc4ccccc4o3)CC(c3ccccc3)C12
InChIInChI=1S/C23H24N2O2/c26-20-11-6-9-16-13-17(14-18(22(16)20)15-7-2-1-3-8-15)24-23-25-19-10-4-5-12-21(19)27-23/h1-5,7-8,10,12,16-18,22H,6,9,11,13-14H2,(H,24,25)
InChIKeyXZHFTMODJWNMLW-UHFFFAOYSA-N
XLogP5.17
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 71660771) is 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is O=C1CCCC2CC(Nc3nc4ccccc4o3)CC(c3ccccc3)C12.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is XZHFTMODJWNMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-20-11-6-9-16-13-17(14-18(22(16)20)15-7-2-1-3-8-15)24-23-25-19-10-4-5-12-21(19)27-23/h1-5,7-8,10,12,16-18,22H,6,9,11,13-14H2,(H,24,25).
What are the key properties of 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 360.46 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylamino)-8-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 71660771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).