1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one (PubChem CID 157107049) has the molecular formula C25H37BN2O5 and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name	1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one
PubChem CID	157107049
Molecular Formula	C25H37BN2O5
Molecular Weight	456.39 g/mol
Exact Mass	456.28
IUPAC Name	1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one
SMILES	CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCN3CCOCC3)CC1)C2
InChI	InChI=1S/C25H37BN2O5/c1-18(29)24-4-2-3-20-16-21(26(31)33-25(20)24)17-23(30)15-19-5-7-22(8-6-19)27-9-10-28-11-13-32-14-12-28/h2-4,19,21-22,27,31H,5-17H2,1H3/t19?,21-,22?/m1/s1
InChIKey	CQUWKLHBKJCGJE-NJEKYYFSSA-N
XLogP	2.50
TPSA	88.10 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.39
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one?

The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one (CID 157107049) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one.

What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one?

The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCN3CCOCC3)CC1)C2.

What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one?

The InChIKey is CQUWKLHBKJCGJE-NJEKYYFSSA-N. The full InChI is InChI=1S/C25H37BN2O5/c1-18(29)24-4-2-3-20-16-21(26(31)33-25(20)24)17-23(30)15-19-5-7-22(8-6-19)27-9-10-28-11-13-32-14-12-28/h2-4,19,21-22,27,31H,5-17H2,1H3/t19?,21-,22?/m1/s1.

What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one?

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one has a molecular weight of 456.39 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one is sourced from PubChem (CID 157107049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).