(3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C15H19BrN2O2 — CID 11724740

IUPAC(3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCN1C(=O)[C@H](CC(C)C)NC(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H19BrN2O2/c1-4-18-13-6-5-10(16)8-11(13)14(19)17-12(15(18)20)7-9(2)3/h5-6,8-9,12H,4,7H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyFNPTXDVHISPUIH-LBPRGKRZSA-N
MW339.23 g/mol
LogP2.96
Rot. Bonds3

About (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 11724740) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID11724740
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name(3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCN1C(=O)[C@H](CC(C)C)NC(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H19BrN2O2/c1-4-18-13-6-5-10(16)8-11(13)14(19)17-12(15(18)20)7-9(2)3/h5-6,8-9,12H,4,7H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyFNPTXDVHISPUIH-LBPRGKRZSA-N
XLogP2.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 11724740) is (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CCN1C(=O)[C@H](CC(C)C)NC(=O)c2cc(Br)ccc21.
What is the InChIKey of (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is FNPTXDVHISPUIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-4-18-13-6-5-10(16)8-11(13)14(19)17-12(15(18)20)7-9(2)3/h5-6,8-9,12H,4,7H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 339.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-1-ethyl-3-(2-methylpropyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 11724740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).