tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate

C27H27F2N9O2 — CID 67308005

IUPACtert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc3c(n2)N(Cc2ccc(F)c(F)c2)c2ccccc2-n2nnnc2-3)CC1
InChIInChI=1S/C27H27F2N9O2/c1-27(2,3)40-26(39)36-12-10-35(11-13-36)25-30-15-18-23(31-25)37(16-17-8-9-19(28)20(29)14-17)21-6-4-5-7-22(21)38-24(18)32-33-34-38/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyPZEHDDSBLVMVFD-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate

tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate (PubChem CID 67308005) has the molecular formula C27H27F2N9O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate
PubChem CID67308005
Molecular FormulaC27H27F2N9O2
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Nametert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc3c(n2)N(Cc2ccc(F)c(F)c2)c2ccccc2-n2nnnc2-3)CC1
InChIInChI=1S/C27H27F2N9O2/c1-27(2,3)40-26(39)36-12-10-35(11-13-36)25-30-15-18-23(31-25)37(16-17-8-9-19(28)20(29)14-17)21-6-4-5-7-22(21)38-24(18)32-33-34-38/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyPZEHDDSBLVMVFD-UHFFFAOYSA-N
XLogP4.11
TPSA105.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
CID 168824124
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
CID 168824077
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl (3aS)-5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 143548940
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl 4-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate
CID 66664074
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl 4-[5-[2-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 156754926
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate (CID 67308005) is tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc3c(n2)N(Cc2ccc(F)c(F)c2)c2ccccc2-n2nnnc2-3)CC1.
What is the InChIKey of tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate?
The InChIKey is PZEHDDSBLVMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O2/c1-27(2,3)40-26(39)36-12-10-35(11-13-36)25-30-15-18-23(31-25)37(16-17-8-9-19(28)20(29)14-17)21-6-4-5-7-22(21)38-24(18)32-33-34-38/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate?
tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate has a molecular weight of 547.57 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67308005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).