7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride

C22H27ClN6O3S — CID 69197873

IUPAC7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride
SMILESCl.O=S1(=O)NC2CCCN2c2ccc(Oc3cccc(C4N5CN6CN(C5)CN4C6)c3)cc21
InChIInChI=1S/C22H26N6O3S.ClH/c29-32(30)20-10-18(6-7-19(20)28-8-2-5-21(28)23-32)31-17-4-1-3-16(9-17)22-26-12-24-11-25(14-26)15-27(22)13-24;/h1,3-4,6-7,9-10,21-23H,2,5,8,11-15H2;1H
InChIKeyGOQBOQKTWNJHKZ-UHFFFAOYSA-N
MW491.02 g/mol
LogP2.15
Rot. Bonds3

About 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride

7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride (PubChem CID 69197873) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride.

Molecular Properties

Compound Name7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride
PubChem CID69197873
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride
SMILESCl.O=S1(=O)NC2CCCN2c2ccc(Oc3cccc(C4N5CN6CN(C5)CN4C6)c3)cc21
InChIInChI=1S/C22H26N6O3S.ClH/c29-32(30)20-10-18(6-7-19(20)28-8-2-5-21(28)23-32)31-17-4-1-3-16(9-17)22-26-12-24-11-25(14-26)15-27(22)13-24;/h1,3-4,6-7,9-10,21-23H,2,5,8,11-15H2;1H
InChIKeyGOQBOQKTWNJHKZ-UHFFFAOYSA-N
XLogP2.15
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride with MolForge

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Related Compounds

N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide
CID 69199200
(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate
CID 15908227
5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 67236197
5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-8-ol
CID 15908220
5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 67235575
7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90758849
4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine
CID 91614575
(2R)-2-(3-phenoxyphenyl)azetidine
CID 171197153
7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90986135
7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90879186
7-[3-(1H-imidazol-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 91507960
2-ethyl-3-(3-phenoxyphenyl)pyrrolidine
CID 63468592

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride?
The IUPAC name of 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride (CID 69197873) is 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride.
What is the SMILES notation for 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride?
The canonical SMILES for 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride is Cl.O=S1(=O)NC2CCCN2c2ccc(Oc3cccc(C4N5CN6CN(C5)CN4C6)c3)cc21.
What is the InChIKey of 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride?
The InChIKey is GOQBOQKTWNJHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.ClH/c29-32(30)20-10-18(6-7-19(20)28-8-2-5-21(28)23-32)31-17-4-1-3-16(9-17)22-26-12-24-11-25(14-26)15-27(22)13-24;/h1,3-4,6-7,9-10,21-23H,2,5,8,11-15H2;1H.
What are the key properties of 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride?
7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride has a molecular weight of 491.02 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride is sourced from PubChem (CID 69197873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).