(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione

C21H24N2O2 — CID 10544857

IUPAC(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCCC[C@H]1C(=O)N(C)c2ccccc2C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-4-10-19-21(25)22(3)18-14-9-8-13-17(18)20(24)23(19)15(2)16-11-6-5-7-12-16/h5-9,11-15,19H,4,10H2,1-3H3/t15-,19-/m0/s1
InChIKeyMBKUEFZVKPARMH-KXBFYZLASA-N
MW336.44 g/mol
LogP4.04
Rot. Bonds4

About (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione

(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 10544857) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione
PubChem CID10544857
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCCC[C@H]1C(=O)N(C)c2ccccc2C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-4-10-19-21(25)22(3)18-14-9-8-13-17(18)20(24)23(19)15(2)16-11-6-5-7-12-16/h5-9,11-15,19H,4,10H2,1-3H3/t15-,19-/m0/s1
InChIKeyMBKUEFZVKPARMH-KXBFYZLASA-N
XLogP4.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione (CID 10544857) is (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione is CCC[C@H]1C(=O)N(C)c2ccccc2C(=O)N1[C@@H](C)c1ccccc1.
What is the InChIKey of (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is MBKUEFZVKPARMH-KXBFYZLASA-N. The full InChI is InChI=1S/C21H24N2O2/c1-4-10-19-21(25)22(3)18-14-9-8-13-17(18)20(24)23(19)15(2)16-11-6-5-7-12-16/h5-9,11-15,19H,4,10H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione?
(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 336.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 10544857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).