3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol

C27H24FN5O — CID 46940066

IUPAC3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCc1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C27H24FN5O/c1-16-11-23-30-13-18-12-21(20-5-3-4-6-22(20)28)24(31-25(18)33(23)32-16)17-7-9-19(10-8-17)27(29)14-26(2,34)15-27/h3-13,34H,14-15,29H2,1-2H3
InChIKeyAVZQSPIBFVMIEA-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.76
Rot. Bonds3

About 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol

3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol (PubChem CID 46940066) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol
PubChem CID46940066
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCc1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C27H24FN5O/c1-16-11-23-30-13-18-12-21(20-5-3-4-6-22(20)28)24(31-25(18)33(23)32-16)17-7-9-19(10-8-17)27(29)14-26(2,34)15-27/h3-13,34H,14-15,29H2,1-2H3
InChIKeyAVZQSPIBFVMIEA-UHFFFAOYSA-N
XLogP4.76
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol (CID 46940066) is 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol is Cc1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol?
The InChIKey is AVZQSPIBFVMIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-16-11-23-30-13-18-12-21(20-5-3-4-6-22(20)28)24(31-25(18)33(23)32-16)17-7-9-19(10-8-17)27(29)14-26(2,34)15-27/h3-13,34H,14-15,29H2,1-2H3.
What are the key properties of 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol?
3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol has a molecular weight of 453.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[11-(2-fluorophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 46940066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).