2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide

C22H22N4O4 — CID 42281347

IUPAC2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O4/c1-15-11-20(27)24-18-5-3-4-6-19(18)26(15)21(28)13-25(2)22(29)14-30-17-9-7-16(12-23)8-10-17/h3-10,15H,11,13-14H2,1-2H3,(H,24,27)/t15-/m1/s1
InChIKeyQSLRIBBAVWYBSG-OAHLLOKOSA-N
MW406.44 g/mol
LogP2.16
Rot. Bonds5

About 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide

2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide (PubChem CID 42281347) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide
PubChem CID42281347
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O4/c1-15-11-20(27)24-18-5-3-4-6-19(18)26(15)21(28)13-25(2)22(29)14-30-17-9-7-16(12-23)8-10-17/h3-10,15H,11,13-14H2,1-2H3,(H,24,27)/t15-/m1/s1
InChIKeyQSLRIBBAVWYBSG-OAHLLOKOSA-N
XLogP2.16
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]acetamide
CID 17406803
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 42927653
6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carbonitrile
CID 17395036
6-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
CID 31882290
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide
CID 42281317
(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11920730
(4R)-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533545
4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
CID 30641376
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 42281330
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 42281324
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide (CID 42281347) is 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is QSLRIBBAVWYBSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15-11-20(27)24-18-5-3-4-6-19(18)26(15)21(28)13-25(2)22(29)14-30-17-9-7-16(12-23)8-10-17/h3-10,15H,11,13-14H2,1-2H3,(H,24,27)/t15-/m1/s1.
What are the key properties of 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide?
2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 406.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 42281347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).