8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one

C21H25N3O4S — CID 53173654

IUPAC8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
SMILESCCCN1C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Oc2cccnc21
InChIInChI=1S/C21H25N3O4S/c1-2-12-24-20-19(8-7-11-22-20)28-18-10-9-16(15-17(18)21(24)25)29(26,27)23-13-5-3-4-6-14-23/h7-11,15H,2-6,12-14H2,1H3
InChIKeyBVYBVEKYEBUABP-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.81
Rot. Bonds4

About 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one

8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one (PubChem CID 53173654) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
PubChem CID53173654
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
SMILESCCCN1C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Oc2cccnc21
InChIInChI=1S/C21H25N3O4S/c1-2-12-24-20-19(8-7-11-22-20)28-18-10-9-16(15-17(18)21(24)25)29(26,27)23-13-5-3-4-6-14-23/h7-11,15H,2-6,12-14H2,1H3
InChIKeyBVYBVEKYEBUABP-UHFFFAOYSA-N
XLogP3.81
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-morpholin-4-ylsulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 53173682
8-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 95102349
5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 137451562
8-methyl-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one
CID 166830056
N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173550
6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 45106602
N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173570
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
3-(azocan-1-ylsulfonyl)-N-propylpyridin-2-amine
CID 62150305
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173602

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one (CID 53173654) is 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one is CCCN1C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Oc2cccnc21.
What is the InChIKey of 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The InChIKey is BVYBVEKYEBUABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-2-12-24-20-19(8-7-11-22-20)28-18-10-9-16(15-17(18)21(24)25)29(26,27)23-13-5-3-4-6-14-23/h7-11,15H,2-6,12-14H2,1H3.
What are the key properties of 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one?
8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one has a molecular weight of 415.52 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylsulfonyl)-5-propylpyrido[3,2-b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53173654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).