tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

C33H36F2N4O4 — CID 166587996

IUPACtert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1
InChIInChI=1S/C33H36F2N4O4/c1-33(2,3)43-32(42)39-16-14-38(15-17-39)13-12-36-31(41)23-7-5-21-4-6-22-18-25(9-10-26(22)30(40)27(21)19-23)37-29-11-8-24(34)20-28(29)35/h5,7-11,18-20,37H,4,6,12-17H2,1-3H3,(H,36,41)
InChIKeyYTJIXGFLBPKTOO-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 166587996) has the molecular formula C33H36F2N4O4 and a molecular weight of 590.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID166587996
Molecular FormulaC33H36F2N4O4
Molecular Weight590.67 g/mol
Exact Mass590.27
IUPAC Nametert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1
InChIInChI=1S/C33H36F2N4O4/c1-33(2,3)43-32(42)39-16-14-38(15-17-39)13-12-36-31(41)23-7-5-21-4-6-22-18-25(9-10-26(22)30(40)27(21)19-23)37-29-11-8-24(34)20-28(29)35/h5,7-11,18-20,37H,4,6,12-17H2,1-3H3,(H,36,41)
InChIKeyYTJIXGFLBPKTOO-UHFFFAOYSA-N
XLogP5.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 166587996) is tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1.
What is the InChIKey of tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is YTJIXGFLBPKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O4/c1-33(2,3)43-32(42)39-16-14-38(15-17-39)13-12-36-31(41)23-7-5-21-4-6-22-18-25(9-10-26(22)30(40)27(21)19-23)37-29-11-8-24(34)20-28(29)35/h5,7-11,18-20,37H,4,6,12-17H2,1-3H3,(H,36,41).
What are the key properties of tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 590.67 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 166587996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).