N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide

C18H20N6O2 — CID 58204658

IUPACN-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2
InChIInChI=1S/C18H20N6O2/c1-11(2)24-17(20-10-21-24)14-9-23-6-7-26-15-8-12(18(25)19-3)4-5-13(15)16(23)22-14/h4-5,8-11H,6-7H2,1-3H3,(H,19,25)
InChIKeyNHCSOUAODWJXJW-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.14
Rot. Bonds3

About N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide

N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide (PubChem CID 58204658) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
PubChem CID58204658
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC NameN-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2
InChIInChI=1S/C18H20N6O2/c1-11(2)24-17(20-10-21-24)14-9-23-6-7-26-15-8-12(18(25)19-3)4-5-13(15)16(23)22-14/h4-5,8-11H,6-7H2,1-3H3,(H,19,25)
InChIKeyNHCSOUAODWJXJW-UHFFFAOYSA-N
XLogP2.14
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide with MolForge

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Related Compounds

Taselisib
CID 51001932
(2S)-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]butanamide
CID 58204388
(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 58204592
(4-tert-butylpiperazin-1-yl)(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-10-yl)methanone
CID 66558244
US10919911, Example 10
CID 139581348
(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-2-carboxamide
CID 127029085
2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrob enzo[f]imidazo[1,2-d][1,4]oxazepine
CID 68313479
US10919911, Example 32
CID 139581153
US10919911, Example 1
CID 139581177
US10919911, Example 2
CID 139581182
US10919911, Example 16
CID 139581198
US10919911, Example 9
CID 139581200

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
The IUPAC name of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide (CID 58204658) is N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide.
What is the SMILES notation for N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
The canonical SMILES for N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide is CNC(=O)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2.
What is the InChIKey of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
The InChIKey is NHCSOUAODWJXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-11(2)24-17(20-10-21-24)14-9-23-6-7-26-15-8-12(18(25)19-3)4-5-13(15)16(23)22-14/h4-5,8-11H,6-7H2,1-3H3,(H,19,25).
What are the key properties of N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide is sourced from PubChem (CID 58204658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).