(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide

C20H23N7O2 — CID 58204549

IUPAC(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CC[C@H]3C(N)=O)cc1OCC2
InChIInChI=1S/C20H23N7O2/c1-12(2)27-20(22-11-23-27)15-10-25-7-8-29-17-9-13(3-4-14(17)19(25)24-15)26-6-5-16(26)18(21)28/h3-4,9-12,16H,5-8H2,1-2H3,(H2,21,28)/t16-/m0/s1
InChIKeyZXUWEJSWMHDBAI-INIZCTEOSA-N
MW393.45 g/mol
LogP1.85
Rot. Bonds4

About (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide

(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide (PubChem CID 58204549) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide
PubChem CID58204549
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CC[C@H]3C(N)=O)cc1OCC2
InChIInChI=1S/C20H23N7O2/c1-12(2)27-20(22-11-23-27)15-10-25-7-8-29-17-9-13(3-4-14(17)19(25)24-15)26-6-5-16(26)18(21)28/h3-4,9-12,16H,5-8H2,1-2H3,(H2,21,28)/t16-/m0/s1
InChIKeyZXUWEJSWMHDBAI-INIZCTEOSA-N
XLogP1.85
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide (CID 58204549) is (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CC[C@H]3C(N)=O)cc1OCC2.
What is the InChIKey of (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide?
The InChIKey is ZXUWEJSWMHDBAI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-12(2)27-20(22-11-23-27)15-10-25-7-8-29-17-9-13(3-4-14(17)19(25)24-15)26-6-5-16(26)18(21)28/h3-4,9-12,16H,5-8H2,1-2H3,(H2,21,28)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide?
(2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]azetidine-2-carboxamide is sourced from PubChem (CID 58204549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).