7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C16H18N2O3S — CID 91368714

IUPAC7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1ncc(-c2ccc3c(c2)CNCCO3)cc1S(C)(=O)=O
InChIInChI=1S/C16H18N2O3S/c1-11-16(22(2,19)20)8-13(10-18-11)12-3-4-15-14(7-12)9-17-5-6-21-15/h3-4,7-8,10,17H,5-6,9H2,1-2H3
InChIKeyIKUZWGUZXJOKOA-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.94
Rot. Bonds2

About 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 91368714) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID91368714
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCc1ncc(-c2ccc3c(c2)CNCCO3)cc1S(C)(=O)=O
InChIInChI=1S/C16H18N2O3S/c1-11-16(22(2,19)20)8-13(10-18-11)12-3-4-15-14(7-12)9-17-5-6-21-15/h3-4,7-8,10,17H,5-6,9H2,1-2H3
InChIKeyIKUZWGUZXJOKOA-UHFFFAOYSA-N
XLogP1.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide
CID 67813899
2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride
CID 67813898
2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide
CID 123906688
7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 91270962
7-(2-methyl-4,5-dihydro-3H-1-benzazepin-8-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 90694668
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide
CID 167935477
7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 173110812
2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid
CID 66821500
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
CID 122164454
7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 67616829
8-methyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
CID 20706175

Frequently Asked Questions

What is the IUPAC name of 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 91368714) is 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is Cc1ncc(-c2ccc3c(c2)CNCCO3)cc1S(C)(=O)=O.
What is the InChIKey of 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is IKUZWGUZXJOKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-16(22(2,19)20)8-13(10-18-11)12-3-4-15-14(7-12)9-17-5-6-21-15/h3-4,7-8,10,17H,5-6,9H2,1-2H3.
What are the key properties of 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 318.40 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 91368714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).