(3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione

C14H15BN2O4 — CID 59875497

IUPAC(3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione
SMILESCC(=O)CN1C(=O)[C@@H](NCB=O)CC(=O)c2ccccc21
InChIInChI=1S/C14H15BN2O4/c1-9(18)7-17-12-5-3-2-4-10(12)13(19)6-11(14(17)20)16-8-15-21/h2-5,11,16H,6-8H2,1H3/t11-/m0/s1
InChIKeyHDWIFDGEULFGLS-NSHDSACASA-N
MW286.10 g/mol
LogP0.16
Rot. Bonds5

About (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione

(3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione (PubChem CID 59875497) has the molecular formula C14H15BN2O4 and a molecular weight of 286.10 g/mol. Its IUPAC name is (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione
PubChem CID59875497
Molecular FormulaC14H15BN2O4
Molecular Weight286.10 g/mol
Exact Mass286.11
IUPAC Name(3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione
SMILESCC(=O)CN1C(=O)[C@@H](NCB=O)CC(=O)c2ccccc21
InChIInChI=1S/C14H15BN2O4/c1-9(18)7-17-12-5-3-2-4-10(12)13(19)6-11(14(17)20)16-8-15-21/h2-5,11,16H,6-8H2,1H3/t11-/m0/s1
InChIKeyHDWIFDGEULFGLS-NSHDSACASA-N
XLogP0.16
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione?
The IUPAC name of (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione (CID 59875497) is (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione.
What is the SMILES notation for (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione?
The canonical SMILES for (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione is CC(=O)CN1C(=O)[C@@H](NCB=O)CC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione?
The InChIKey is HDWIFDGEULFGLS-NSHDSACASA-N. The full InChI is InChI=1S/C14H15BN2O4/c1-9(18)7-17-12-5-3-2-4-10(12)13(19)6-11(14(17)20)16-8-15-21/h2-5,11,16H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione?
(3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione has a molecular weight of 286.10 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(oxoboranylmethylamino)-1-(2-oxopropyl)-3,4-dihydro-1-benzazepine-2,5-dione is sourced from PubChem (CID 59875497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).