10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C23H29N7O4S — CID 66558415

IUPAC10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)N3CC(N4CCOCC4)C3)ccc1OCC2
InChIInChI=1S/C23H29N7O4S/c1-16(2)30-23(24-15-25-30)20-14-28-7-10-34-21-4-3-18(11-19(21)22(28)26-20)35(31,32)29-12-17(13-29)27-5-8-33-9-6-27/h3-4,11,14-17H,5-10,12-13H2,1-2H3
InChIKeyUSZRKWOFVSFYAB-UHFFFAOYSA-N
MW499.60 g/mol
LogP1.49
Rot. Bonds5

About 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 66558415) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID66558415
Molecular FormulaC23H29N7O4S
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)N3CC(N4CCOCC4)C3)ccc1OCC2
InChIInChI=1S/C23H29N7O4S/c1-16(2)30-23(24-15-25-30)20-14-28-7-10-34-21-4-3-18(11-19(21)22(28)26-20)35(31,32)29-12-17(13-29)27-5-8-33-9-6-27/h3-4,11,14-17H,5-10,12-13H2,1-2H3
InChIKeyUSZRKWOFVSFYAB-UHFFFAOYSA-N
XLogP1.49
TPSA107.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride
CID 86671461
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
CID 67050633
4-methyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 58205015
S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine
CID 163781496
10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66559087
(3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol
CID 67050700
ethyl 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]triazol-2-yl]propanoate
CID 89460721
12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 88932553
5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
CID 58205022
(2S,3R)-3-hydroxy-1-[4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxylic acid
CID 140704013
(2S)-2-hydroxy-1-[3-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 58204703
[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 58204649

Frequently Asked Questions

What is the IUPAC name of 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 66558415) is 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)N3CC(N4CCOCC4)C3)ccc1OCC2.
What is the InChIKey of 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is USZRKWOFVSFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4S/c1-16(2)30-23(24-15-25-30)20-14-28-7-10-34-21-4-3-18(11-19(21)22(28)26-20)35(31,32)29-12-17(13-29)27-5-8-33-9-6-27/h3-4,11,14-17H,5-10,12-13H2,1-2H3.
What are the key properties of 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 499.60 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-morpholin-4-ylazetidin-1-yl)sulfonyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 66558415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).