10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C16H22N4S — CID 675366

IUPAC10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCCN(C)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H22N4S/c1-11-17-15(20-8-4-7-19(2)9-10-20)14-12-5-3-6-13(12)21-16(14)18-11/h3-10H2,1-2H3
InChIKeyFZHZDQJGFFXYRH-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.63
Rot. Bonds1

About 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 675366) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID675366
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCCN(C)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H22N4S/c1-11-17-15(20-8-4-7-19(2)9-10-20)14-12-5-3-6-13(12)21-16(14)18-11/h3-10H2,1-2H3
InChIKeyFZHZDQJGFFXYRH-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 675366) is 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is Cc1nc(N2CCCN(C)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is FZHZDQJGFFXYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-11-17-15(20-8-4-7-19(2)9-10-20)14-12-5-3-6-13(12)21-16(14)18-11/h3-10H2,1-2H3.
What are the key properties of 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 302.45 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-12-(4-methyl-1,4-diazepan-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 675366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).