tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate

C32H37FN4O4 — CID 134553798

IUPACtert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2C(=O)C3Cc4c(n(Cc5ccc(F)cc5)c5ccccc45)CN3C2=O)CC1
InChIInChI=1S/C32H37FN4O4/c1-32(2,3)41-31(40)34-15-12-21(13-16-34)14-17-35-29(38)27-18-25-24-6-4-5-7-26(24)36(28(25)20-37(27)30(35)39)19-22-8-10-23(33)11-9-22/h4-11,21,27H,12-20H2,1-3H3
InChIKeyISYRCRUJXIWVIA-UHFFFAOYSA-N
MW560.67 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate (PubChem CID 134553798) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate
PubChem CID134553798
Molecular FormulaC32H37FN4O4
Molecular Weight560.67 g/mol
Exact Mass560.28
IUPAC Nametert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2C(=O)C3Cc4c(n(Cc5ccc(F)cc5)c5ccccc45)CN3C2=O)CC1
InChIInChI=1S/C32H37FN4O4/c1-32(2,3)41-31(40)34-15-12-21(13-16-34)14-17-35-29(38)27-18-25-24-6-4-5-7-26(24)36(28(25)20-37(27)30(35)39)19-22-8-10-23(33)11-9-22/h4-11,21,27H,12-20H2,1-3H3
InChIKeyISYRCRUJXIWVIA-UHFFFAOYSA-N
XLogP5.55
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate (CID 134553798) is tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2C(=O)C3Cc4c(n(Cc5ccc(F)cc5)c5ccccc45)CN3C2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is ISYRCRUJXIWVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-32(2,3)41-31(40)34-15-12-21(13-16-34)14-17-35-29(38)27-18-25-24-6-4-5-7-26(24)36(28(25)20-37(27)30(35)39)19-22-8-10-23(33)11-9-22/h4-11,21,27H,12-20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 560.67 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134553798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).