1-[2-fluoro-4-[4-(4-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 69087633

IUPAC1-[2-fluoro-4-[4-(4-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
SMILESCc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)c(F)c2)-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C31H26FN5/c1-19-9-11-20(12-10-19)27-28(21-13-14-23(24(32)18-21)31(33)15-5-16-31)37-26-8-4-17-34-29(26)35-25-7-3-2-6-22(25)30(37)36-27/h2-4,6-14,17-18H,5,15-16,33H2,1H3,(H,34,35)
InChIKeyUWAAWYVAAKNIST-UHFFFAOYSA-N
MW487.58 g/mol
LogP7.11
Rot. Bonds3

About 1-[2-fluoro-4-[4-(4-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-(4-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 69087633) has the molecular formula C31H26FN5 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-(4-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-(4-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 CID69087633
Molecular FormulaC31H26FN5
Molecular Weight487.58 g/mol
Exact Mass487.22
IUPAC Name1-[2-fluoro-4-[4-(4-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
SMILESCc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)c(F)c2)-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C31H26FN5/c1-19-9-11-20(12-10-19)27-28(21-13-14-23(24(32)18-21)31(33)15-5-16-31)37-26-8-4-17-34-29(26)35-25-7-3-2-6-22(25)30(37)36-27/h2-4,6-14,17-18H,5,15-16,33H2,1H3,(H,34,35)
InChIKeyUWAAWYVAAKNIST-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-(4-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-(4-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-(4-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 69087633) is 1-[2-fluoro-4-[4-(4-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-(4-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-(4-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 Cc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)c(F)c2)-c2cccnc2Nc2ccccc2-3)cc1.
What is the InChIKey of 1-[2-fluoro-4-[4-(4-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 UWAAWYVAAKNIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5/c1-19-9-11-20(12-10-19)27-28(21-13-14-23(24(32)18-21)31(33)15-5-16-31)37-26-8-4-17-34-29(26)35-25-7-3-2-6-22(25)30(37)36-27/h2-4,6-14,17-18H,5,15-16,33H2,1H3,(H,34,35).
What are the key properties of 1-[2-fluoro-4-[4-(4-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-(4-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-(4-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 69087633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).