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

C15H18ClN3S — CID 93213889

IUPAC12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESClc1nc(N2CCCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18ClN3S/c16-15-17-13(19-8-3-1-2-4-9-19)12-10-6-5-7-11(10)20-14(12)18-15/h1-9H2
InChIKeyZIBZREIUXLKHBK-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.21
Rot. Bonds1

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

12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 93213889) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID93213889
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESClc1nc(N2CCCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18ClN3S/c16-15-17-13(19-8-3-1-2-4-9-19)12-10-6-5-7-11(10)20-14(12)18-15/h1-9H2
InChIKeyZIBZREIUXLKHBK-UHFFFAOYSA-N
XLogP4.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82065738
10-chloro-12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
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2-chloro-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46228417
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 82066538
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
5-propan-2-yl-3-pyrrolidin-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 24716007
4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 82065571
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 82065732
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725

Frequently Asked Questions

What is the IUPAC name of 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 93213889) is 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is Clc1nc(N2CCCCCC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is ZIBZREIUXLKHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c16-15-17-13(19-8-3-1-2-4-9-19)12-10-6-5-7-11(10)20-14(12)18-15/h1-9H2.
What are the key properties of 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 307.85 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 93213889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).