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

C22H33BN2O4 — CID 158003465

IUPAC1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(N(C)CCN)CC1)C2
InChIInChI=1S/C22H33BN2O4/c1-15(26)21-5-3-4-17-13-18(23(28)29-22(17)21)14-20(27)12-16-6-8-19(9-7-16)25(2)11-10-24/h3-5,16,18-19,28H,6-14,24H2,1-2H3/t16?,18-,19?/m1/s1
InChIKeyUFNVAQQXGHIDIF-CUYAVPTFSA-N
MW400.33 g/mol
LogP2.47
Rot. Bonds8

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

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one (PubChem CID 158003465) has the molecular formula C22H33BN2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one
PubChem CID158003465
Molecular FormulaC22H33BN2O4
Molecular Weight400.33 g/mol
Exact Mass400.25
IUPAC Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(N(C)CCN)CC1)C2
InChIInChI=1S/C22H33BN2O4/c1-15(26)21-5-3-4-17-13-18(23(28)29-22(17)21)14-20(27)12-16-6-8-19(9-7-16)25(2)11-10-24/h3-5,16,18-19,28H,6-14,24H2,1-2H3/t16?,18-,19?/m1/s1
InChIKeyUFNVAQQXGHIDIF-CUYAVPTFSA-N
XLogP2.47
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-aminoethyl(methyl)amino]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-aminoethyl(methyl)amino]cyclohexyl]propan-2-one (CID 158003465) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]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-aminoethyl(methyl)amino]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-aminoethyl(methyl)amino]cyclohexyl]propan-2-one is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(N(C)CCN)CC1)C2.
What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one?
The InChIKey is UFNVAQQXGHIDIF-CUYAVPTFSA-N. The full InChI is InChI=1S/C22H33BN2O4/c1-15(26)21-5-3-4-17-13-18(23(28)29-22(17)21)14-20(27)12-16-6-8-19(9-7-16)25(2)11-10-24/h3-5,16,18-19,28H,6-14,24H2,1-2H3/t16?,18-,19?/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-aminoethyl(methyl)amino]cyclohexyl]propan-2-one?
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one has a molecular weight of 400.33 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-aminoethyl(methyl)amino]cyclohexyl]propan-2-one is sourced from PubChem (CID 158003465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).