11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C17H13ClF2N4S — CID 89445249

IUPAC11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccc(F)c(F)c4)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C17H13ClF2N4S/c1-7-12-14-15(25-17(12)22-8(2)13(7)18)16(24-23-14)21-6-9-3-4-10(19)11(20)5-9/h3-5H,6H2,1-2H3,(H2,21,23,24)
InChIKeyOABZFEWMHRYSEA-UHFFFAOYSA-N
MW378.84 g/mol
LogP5.33
Rot. Bonds3

About 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 89445249) has the molecular formula C17H13ClF2N4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID89445249
Molecular FormulaC17H13ClF2N4S
Molecular Weight378.84 g/mol
Exact Mass378.05
IUPAC Name11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccc(F)c(F)c4)n[nH]c3c2c(C)c1Cl
InChIInChI=1S/C17H13ClF2N4S/c1-7-12-14-15(25-17(12)22-8(2)13(7)18)16(24-23-14)21-6-9-3-4-10(19)11(20)5-9/h3-5H,6H2,1-2H3,(H2,21,23,24)
InChIKeyOABZFEWMHRYSEA-UHFFFAOYSA-N
XLogP5.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.84
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 89445249) is 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1nc2sc3c(NCc4ccc(F)c(F)c4)n[nH]c3c2c(C)c1Cl.
What is the InChIKey of 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is OABZFEWMHRYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4S/c1-7-12-14-15(25-17(12)22-8(2)13(7)18)16(24-23-14)21-6-9-3-4-10(19)11(20)5-9/h3-5H,6H2,1-2H3,(H2,21,23,24).
What are the key properties of 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 378.84 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[(3,4-difluorophenyl)methyl]-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 89445249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).