(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C22H28N2O2 — CID 96571506

IUPAC(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC[C@H](C)c1ccc(OCCN2C(=O)C[C@@H](C)Nc3ccccc32)cc1
InChIInChI=1S/C22H28N2O2/c1-4-16(2)18-9-11-19(12-10-18)26-14-13-24-21-8-6-5-7-20(21)23-17(3)15-22(24)25/h5-12,16-17,23H,4,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyFIFKZVOYAFUXIE-DLBZAZTESA-N
MW352.48 g/mol
LogP4.82
Rot. Bonds6

About (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 96571506) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID96571506
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC[C@H](C)c1ccc(OCCN2C(=O)C[C@@H](C)Nc3ccccc32)cc1
InChIInChI=1S/C22H28N2O2/c1-4-16(2)18-9-11-19(12-10-18)26-14-13-24-21-8-6-5-7-20(21)23-17(3)15-22(24)25/h5-12,16-17,23H,4,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyFIFKZVOYAFUXIE-DLBZAZTESA-N
XLogP4.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 96571506) is (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CC[C@H](C)c1ccc(OCCN2C(=O)C[C@@H](C)Nc3ccccc32)cc1.
What is the InChIKey of (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is FIFKZVOYAFUXIE-DLBZAZTESA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-16(2)18-9-11-19(12-10-18)26-14-13-24-21-8-6-5-7-20(21)23-17(3)15-22(24)25/h5-12,16-17,23H,4,13-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 352.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 96571506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).