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

C14H16ClN3OS — CID 2402633

IUPAC4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine
SMILESClc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C14H16ClN3OS/c15-13-12-9-2-1-3-10(9)20-14(12)17-11(16-13)8-18-4-6-19-7-5-18/h1-8H2
InChIKeyPVCNZGQERYMWPL-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.67
Rot. Bonds2

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

4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine (PubChem CID 2402633) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine
PubChem CID2402633
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine
SMILESClc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C14H16ClN3OS/c15-13-12-9-2-1-3-10(9)20-14(12)17-11(16-13)8-18-4-6-19-7-5-18/h1-8H2
InChIKeyPVCNZGQERYMWPL-UHFFFAOYSA-N
XLogP2.67
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

12-Chloro-10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene
CID 3564263
2-[(10-Methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1587939
5,6,7,8-Tetrahydro-4-(4-morpholinyl)[1]benzothieno[2,3-d]pyrimidine
CID 722483
4-({4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine
CID 2442208
4-({4-Chloro-5-phenylthieno[2,3-d]pyrimidin-2-yl}methyl)morpholine
CID 2393289
1-({4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}methyl)-4-methylpiperidine
CID 2566108
4-(2-Methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 2220408
4-Chloro-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
CID 2412394
N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2572787
N,N-diethyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 155518805
4-(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)morpholine
CID 755725
12-Chloro-10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene
CID 2566119

Frequently Asked Questions

What is the IUPAC name of 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine?
The IUPAC name of 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine (CID 2402633) is 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine.
What is the SMILES notation for 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine?
The canonical SMILES for 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine is Clc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine?
The InChIKey is PVCNZGQERYMWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c15-13-12-9-2-1-3-10(9)20-14(12)17-11(16-13)8-18-4-6-19-7-5-18/h1-8H2.
What are the key properties of 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine?
4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine has a molecular weight of 309.82 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)methyl]morpholine is sourced from PubChem (CID 2402633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).