7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

C21H29N3O2S — CID 18757894

IUPAC7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCN1c2ccc(N3CCCN(CC(C)(C)C)CC3)c3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)15-23-11-6-12-24(14-13-23)17-9-10-18-20-16(17)7-5-8-19(20)27(25,26)22(18)4/h5,7-10H,6,11-15H2,1-4H3
InChIKeyBXNFQFGZSXAYSA-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.54
Rot. Bonds2

About 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (PubChem CID 18757894) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
PubChem CID18757894
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCN1c2ccc(N3CCCN(CC(C)(C)C)CC3)c3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)15-23-11-6-12-24(14-13-23)17-9-10-18-20-16(17)7-5-8-19(20)27(25,26)22(18)4/h5,7-10H,6,11-15H2,1-4H3
InChIKeyBXNFQFGZSXAYSA-UHFFFAOYSA-N
XLogP3.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The IUPAC name of 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (CID 18757894) is 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.
What is the SMILES notation for 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The canonical SMILES for 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is CN1c2ccc(N3CCCN(CC(C)(C)C)CC3)c3cccc(c23)S1(=O)=O.
What is the InChIKey of 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The InChIKey is BXNFQFGZSXAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-21(2,3)15-23-11-6-12-24(14-13-23)17-9-10-18-20-16(17)7-5-8-19(20)27(25,26)22(18)4/h5,7-10H,6,11-15H2,1-4H3.
What are the key properties of 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide has a molecular weight of 387.55 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]-3-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is sourced from PubChem (CID 18757894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).