N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C21H23ClFN3S — CID 22591262

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1ccc(CNc2cc3c4c(c2)C2CNCCC2N4CCSC3)cc1Cl
InChIInChI=1S/C21H23ClFN3S/c22-18-7-13(1-2-19(18)23)10-25-15-8-14-12-27-6-5-26-20-3-4-24-11-17(20)16(9-15)21(14)26/h1-2,7-9,17,20,24-25H,3-6,10-12H2
InChIKeySXUHRKGAZFDHQU-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.60
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591262) has the molecular formula C21H23ClFN3S and a molecular weight of 403.95 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591262
Molecular FormulaC21H23ClFN3S
Molecular Weight403.95 g/mol
Exact Mass403.13
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1ccc(CNc2cc3c4c(c2)C2CNCCC2N4CCSC3)cc1Cl
InChIInChI=1S/C21H23ClFN3S/c22-18-7-13(1-2-19(18)23)10-25-15-8-14-12-27-6-5-26-20-3-4-24-11-17(20)16(9-15)21(14)26/h1-2,7-9,17,20,24-25H,3-6,10-12H2
InChIKeySXUHRKGAZFDHQU-UHFFFAOYSA-N
XLogP4.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591262) is N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Fc1ccc(CNc2cc3c4c(c2)C2CNCCC2N4CCSC3)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is SXUHRKGAZFDHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3S/c22-18-7-13(1-2-19(18)23)10-25-15-8-14-12-27-6-5-26-20-3-4-24-11-17(20)16(9-15)21(14)26/h1-2,7-9,17,20,24-25H,3-6,10-12H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 403.95 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 22591262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).