2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide

C19H21N5O4 — CID 135715264

IUPAC2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccccc1OCC(N)=O
InChIInChI=1S/C19H21N5O4/c1-19(2)7-11-15(12(25)8-19)16(22-18-17(21-11)23-28-24-18)10-5-3-4-6-13(10)27-9-14(20)26/h3-6,16H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,24)
InChIKeyMHOMILTZRPMOIG-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide

2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide (PubChem CID 135715264) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide
PubChem CID135715264
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccccc1OCC(N)=O
InChIInChI=1S/C19H21N5O4/c1-19(2)7-11-15(12(25)8-19)16(22-18-17(21-11)23-28-24-18)10-5-3-4-6-13(10)27-9-14(20)26/h3-6,16H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,24)
InChIKeyMHOMILTZRPMOIG-UHFFFAOYSA-N
XLogP2.16
TPSA132.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide with MolForge

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Related Compounds

2-[4-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide
CID 135715266
(5S)-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929762
8,8-dimethyl-5-quinolin-4-yl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135653852
(5S)-5-(2,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886227
(5R)-8,8-dimethyl-5-(2,3,4-trimethoxyphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886012
(5S)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874258
(5R)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874257
5-(3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135653934
[4-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)-2,6-dimethoxyphenyl] acetate
CID 135715282
8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135654380
(5R)-5-(3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952421
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide?
The IUPAC name of 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide (CID 135715264) is 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide.
What is the SMILES notation for 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide?
The canonical SMILES for 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccccc1OCC(N)=O.
What is the InChIKey of 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide?
The InChIKey is MHOMILTZRPMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-19(2)7-11-15(12(25)8-19)16(22-18-17(21-11)23-28-24-18)10-5-3-4-6-13(10)27-9-14(20)26/h3-6,16H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,24).
What are the key properties of 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide?
2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide has a molecular weight of 383.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8,8-dimethyl-6-oxo-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-5-yl)phenoxy]acetamide is sourced from PubChem (CID 135715264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).