N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline

C24H22FN5S — CID 67444048

IUPACN-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline
SMILESCc1sc2c(c1C)C(c1ccc(NCc3ccc(F)cc3)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C24H22FN5S/c1-14-15(2)31-24-22(14)23(27-13-21-29-28-16(3)30(21)24)18-6-10-20(11-7-18)26-12-17-4-8-19(25)9-5-17/h4-11,26H,12-13H2,1-3H3
InChIKeyDTFWLTSZUYQLOB-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.36
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline

N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline (PubChem CID 67444048) has the molecular formula C24H22FN5S and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline
PubChem CID67444048
Molecular FormulaC24H22FN5S
Molecular Weight431.54 g/mol
Exact Mass431.16
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline
SMILESCc1sc2c(c1C)C(c1ccc(NCc3ccc(F)cc3)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C24H22FN5S/c1-14-15(2)31-24-22(14)23(27-13-21-29-28-16(3)30(21)24)18-6-10-20(11-7-18)26-12-17-4-8-19(25)9-5-17/h4-11,26H,12-13H2,1-3H3
InChIKeyDTFWLTSZUYQLOB-UHFFFAOYSA-N
XLogP5.36
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline (CID 67444048) is N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline is Cc1sc2c(c1C)C(c1ccc(NCc3ccc(F)cc3)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline?
The InChIKey is DTFWLTSZUYQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5S/c1-14-15(2)31-24-22(14)23(27-13-21-29-28-16(3)30(21)24)18-6-10-20(11-7-18)26-12-17-4-8-19(25)9-5-17/h4-11,26H,12-13H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline?
N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline has a molecular weight of 431.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)aniline is sourced from PubChem (CID 67444048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).