1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

C31H26FN5 — CID 67503823

IUPAC1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(N)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C31H26FN5/c1-19-8-2-3-9-21(19)27-28(20-13-14-23(24(32)18-20)31(33)15-7-16-31)37-26-12-6-17-34-29(26)35-25-11-5-4-10-22(25)30(37)36-27/h2-6,8-14,17-18H,7,15-16,33H2,1H3,(H,34,35)
InChIKeyRTKLCXDRRDFAFA-UHFFFAOYSA-N
MW487.58 g/mol
LogP7.11
Rot. Bonds3

About 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (PubChem CID 67503823) has the molecular formula C31H26FN5 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
PubChem CID67503823
Molecular FormulaC31H26FN5
Molecular Weight487.58 g/mol
Exact Mass487.22
IUPAC Name1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESCc1ccccc1-c1nc2n(c1-c1ccc(C3(N)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C31H26FN5/c1-19-8-2-3-9-21(19)27-28(20-13-14-23(24(32)18-20)31(33)15-7-16-31)37-26-12-6-17-34-29(26)35-25-11-5-4-10-22(25)30(37)36-27/h2-6,8-14,17-18H,7,15-16,33H2,1H3,(H,34,35)
InChIKeyRTKLCXDRRDFAFA-UHFFFAOYSA-N
XLogP7.11
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-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 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (CID 67503823) is 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is Cc1ccccc1-c1nc2n(c1-c1ccc(C3(N)CCC3)c(F)c1)-c1cccnc1Nc1ccccc1-2.
What is the InChIKey of 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The InChIKey is RTKLCXDRRDFAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5/c1-19-8-2-3-9-21(19)27-28(20-13-14-23(24(32)18-20)31(33)15-7-16-31)37-26-12-6-17-34-29(26)35-25-11-5-4-10-22(25)30(37)36-27/h2-6,8-14,17-18H,7,15-16,33H2,1H3,(H,34,35).
What are the key properties of 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine has a molecular weight of 487.58 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-(2-methylphenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 67503823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).