10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C24H28N4O3S — CID 66559087

IUPAC10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)N1CCC(S(=O)(=O)c2ccc3c(c2)-c2nc(-c4ccccn4)cn2CCO3)CC1
InChIInChI=1S/C24H28N4O3S/c1-17(2)27-11-8-18(9-12-27)32(29,30)19-6-7-23-20(15-19)24-26-22(16-28(24)13-14-31-23)21-5-3-4-10-25-21/h3-7,10,15-18H,8-9,11-14H2,1-2H3
InChIKeyDFBKLCQVFYRWHA-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.65
Rot. Bonds4

About 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 66559087) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID66559087
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)N1CCC(S(=O)(=O)c2ccc3c(c2)-c2nc(-c4ccccn4)cn2CCO3)CC1
InChIInChI=1S/C24H28N4O3S/c1-17(2)27-11-8-18(9-12-27)32(29,30)19-6-7-23-20(15-19)24-26-22(16-28(24)13-14-31-23)21-5-3-4-10-25-21/h3-7,10,15-18H,8-9,11-14H2,1-2H3
InChIKeyDFBKLCQVFYRWHA-UHFFFAOYSA-N
XLogP3.65
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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
9-[1-(1-propan-2-ylpiperidin-4-yl)ethoxy]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558594
2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 66558598
amino-[2-(2-propan-2-ylpyrazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]methanol
CID 89460763
10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 58204942
2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 123698138
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 58204927
(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
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
methyl 2-cyclopropyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]acetate
CID 58204945

Frequently Asked Questions

What is the IUPAC name of 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 66559087) is 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC(C)N1CCC(S(=O)(=O)c2ccc3c(c2)-c2nc(-c4ccccn4)cn2CCO3)CC1.
What is the InChIKey of 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is DFBKLCQVFYRWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17(2)27-11-8-18(9-12-27)32(29,30)19-6-7-23-20(15-19)24-26-22(16-28(24)13-14-31-23)21-5-3-4-10-25-21/h3-7,10,15-18H,8-9,11-14H2,1-2H3.
What are the key properties of 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 452.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-propan-2-ylpiperidin-4-yl)sulfonyl-2-pyridin-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 66559087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).