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

C20H19N5O2 — CID 135653852

IUPAC8,8-dimethyl-5-quinolin-4-yl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccnc2ccccc12
InChIInChI=1S/C20H19N5O2/c1-20(2)9-14-16(15(26)10-20)17(23-19-18(22-14)24-27-25-19)12-7-8-21-13-6-4-3-5-11(12)13/h3-8,17H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPKXIJCASOWPXDV-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.84
Rot. Bonds1

About 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

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 (PubChem CID 135653852) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8-dimethyl-5-quinolin-4-yl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135653852
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name8,8-dimethyl-5-quinolin-4-yl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccnc2ccccc12
InChIInChI=1S/C20H19N5O2/c1-20(2)9-14-16(15(26)10-20)17(23-19-18(22-14)24-27-25-19)12-7-8-21-13-6-4-3-5-11(12)13/h3-8,17H,9-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPKXIJCASOWPXDV-UHFFFAOYSA-N
XLogP3.84
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
(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
(9R)-6,6-dimethyl-9-quinolin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914340
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
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
8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135715252
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)Nc1nonc1NC2c1ccnc2ccccc12.
What is the InChIKey of 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?
The InChIKey is PKXIJCASOWPXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-20(2)9-14-16(15(26)10-20)17(23-19-18(22-14)24-27-25-19)12-7-8-21-13-6-4-3-5-11(12)13/h3-8,17H,9-10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 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?
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 has a molecular weight of 361.41 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135653852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).