tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate

C26H27F2N5O3 — CID 129190907

IUPACtert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3c(c2)OCCc2cn(/C(N)=N/c4ccc(F)cc4F)nc2-3)C1
InChIInChI=1S/C26H27F2N5O3/c1-26(2,3)36-25(34)32-12-17(13-32)15-4-6-19-22(10-15)35-9-8-16-14-33(31-23(16)19)24(29)30-21-7-5-18(27)11-20(21)28/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H2,29,30)
InChIKeyYMCOUARLTWISFV-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate (PubChem CID 129190907) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate
PubChem CID129190907
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc3c(c2)OCCc2cn(/C(N)=N/c4ccc(F)cc4F)nc2-3)C1
InChIInChI=1S/C26H27F2N5O3/c1-26(2,3)36-25(34)32-12-17(13-32)15-4-6-19-22(10-15)35-9-8-16-14-33(31-23(16)19)24(29)30-21-7-5-18(27)11-20(21)28/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H2,29,30)
InChIKeyYMCOUARLTWISFV-UHFFFAOYSA-N
XLogP4.59
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate (CID 129190907) is tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc3c(c2)OCCc2cn(/C(N)=N/c4ccc(F)cc4F)nc2-3)C1.
What is the InChIKey of tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate?
The InChIKey is YMCOUARLTWISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-26(2,3)36-25(34)32-12-17(13-32)15-4-6-19-22(10-15)35-9-8-16-14-33(31-23(16)19)24(29)30-21-7-5-18(27)11-20(21)28/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3,(H2,29,30).
What are the key properties of tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[N'-(2,4-difluorophenyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-8-yl]azetidine-1-carboxylate is sourced from PubChem (CID 129190907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).