5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one

C22H20N4O2 — CID 137184527

IUPAC5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C([C@@H]2CC[C@H]2C2=NCC(=O)Nc3ccccc32)c2ccccc2N1
InChIInChI=1S/C22H20N4O2/c27-19-11-23-21(15-5-1-3-7-17(15)25-19)13-9-10-14(13)22-16-6-2-4-8-18(16)26-20(28)12-24-22/h1-8,13-14H,9-12H2,(H,25,27)(H,26,28)/t13-,14-/m1/s1
InChIKeyMDVRRFKNNVEETE-ZIAGYGMSSA-N
MW372.43 g/mol
LogP2.90
Rot. Bonds2

About 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one

5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 137184527) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID137184527
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C([C@@H]2CC[C@H]2C2=NCC(=O)Nc3ccccc32)c2ccccc2N1
InChIInChI=1S/C22H20N4O2/c27-19-11-23-21(15-5-1-3-7-17(15)25-19)13-9-10-14(13)22-16-6-2-4-8-18(16)26-20(28)12-24-22/h1-8,13-14H,9-12H2,(H,25,27)(H,26,28)/t13-,14-/m1/s1
InChIKeyMDVRRFKNNVEETE-ZIAGYGMSSA-N
XLogP2.90
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 137184527) is 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C([C@@H]2CC[C@H]2C2=NCC(=O)Nc3ccccc32)c2ccccc2N1.
What is the InChIKey of 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MDVRRFKNNVEETE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-19-11-23-21(15-5-1-3-7-17(15)25-19)13-9-10-14(13)22-16-6-2-4-8-18(16)26-20(28)12-24-22/h1-8,13-14H,9-12H2,(H,25,27)(H,26,28)/t13-,14-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 372.43 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)cyclobutyl]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 137184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).