8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one

C22H27N3O4S — CID 95102349

IUPAC8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
SMILESCCCN1C(=O)c2cc(S(=O)(=O)N3CCCC[C@@H]3CC)ccc2Oc2cccnc21
InChIInChI=1S/C22H27N3O4S/c1-3-13-24-21-20(9-7-12-23-21)29-19-11-10-17(15-18(19)22(24)26)30(27,28)25-14-6-5-8-16(25)4-2/h7,9-12,15-16H,3-6,8,13-14H2,1-2H3/t16-/m0/s1
InChIKeyWRCVQOSELJEJCE-INIZCTEOSA-N
MW429.54 g/mol
LogP4.20
Rot. Bonds5

About 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one

8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one (PubChem CID 95102349) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
PubChem CID95102349
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
SMILESCCCN1C(=O)c2cc(S(=O)(=O)N3CCCC[C@@H]3CC)ccc2Oc2cccnc21
InChIInChI=1S/C22H27N3O4S/c1-3-13-24-21-20(9-7-12-23-21)29-19-11-10-17(15-18(19)22(24)26)30(27,28)25-14-6-5-8-16(25)4-2/h7,9-12,15-16H,3-6,8,13-14H2,1-2H3/t16-/m0/s1
InChIKeyWRCVQOSELJEJCE-INIZCTEOSA-N
XLogP4.20
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 53173654
8-morpholin-4-ylsulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 53173682
5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 137451562
5-[(2R)-2-ethylpiperidin-1-yl]sulfonylisoindole-1,3-dione
CID 100820359
N-benzyl-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173610
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562
7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126458848
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione;hydrochloride
CID 119969518
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one (CID 95102349) is 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one is CCCN1C(=O)c2cc(S(=O)(=O)N3CCCC[C@@H]3CC)ccc2Oc2cccnc21.
What is the InChIKey of 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The InChIKey is WRCVQOSELJEJCE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-13-24-21-20(9-7-12-23-21)29-19-11-10-17(15-18(19)22(24)26)30(27,28)25-14-6-5-8-16(25)4-2/h7,9-12,15-16H,3-6,8,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one has a molecular weight of 429.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 95102349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).