7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride

C19H25Cl2FN2S — CID 172758903

IUPAC7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride
SMILESCl.Cl.Nc1nc2c(s1)C(CC1CCCCC1)CCc1ccc(F)cc1-2
InChIInChI=1S/C19H23FN2S.2ClH/c20-15-9-8-13-6-7-14(10-12-4-2-1-3-5-12)18-17(16(13)11-15)22-19(21)23-18;;/h8-9,11-12,14H,1-7,10H2,(H2,21,22);2*1H
InChIKeyLKIAYVPPLQPTGR-UHFFFAOYSA-N
MW403.39 g/mol
LogP6.38
Rot. Bonds2

About 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride

7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride (PubChem CID 172758903) has the molecular formula C19H25Cl2FN2S and a molecular weight of 403.39 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride
PubChem CID172758903
Molecular FormulaC19H25Cl2FN2S
Molecular Weight403.39 g/mol
Exact Mass402.11
IUPAC Name7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride
SMILESCl.Cl.Nc1nc2c(s1)C(CC1CCCCC1)CCc1ccc(F)cc1-2
InChIInChI=1S/C19H23FN2S.2ClH/c20-15-9-8-13-6-7-14(10-12-4-2-1-3-5-12)18-17(16(13)11-15)22-19(21)23-18;;/h8-9,11-12,14H,1-7,10H2,(H2,21,22);2*1H
InChIKeyLKIAYVPPLQPTGR-UHFFFAOYSA-N
XLogP6.38
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride?
The IUPAC name of 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride (CID 172758903) is 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride.
What is the SMILES notation for 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride?
The canonical SMILES for 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride is Cl.Cl.Nc1nc2c(s1)C(CC1CCCCC1)CCc1ccc(F)cc1-2.
What is the InChIKey of 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride?
The InChIKey is LKIAYVPPLQPTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2S.2ClH/c20-15-9-8-13-6-7-14(10-12-4-2-1-3-5-12)18-17(16(13)11-15)22-19(21)23-18;;/h8-9,11-12,14H,1-7,10H2,(H2,21,22);2*1H.
What are the key properties of 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride?
7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride has a molecular weight of 403.39 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-amine;dihydrochloride is sourced from PubChem (CID 172758903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).