tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H28F2N4O4 — CID 155352782

IUPACtert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCOC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C19H28F2N4O4/c1-18(2,3)29-17(27)24-8-6-14-13(11-24)15-19(20,21)7-5-12(10-25(15)23-14)9-22-16(26)28-4/h12H,5-11H2,1-4H3,(H,22,26)
InChIKeySYEQUDWCIKYYAL-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155352782) has the molecular formula C19H28F2N4O4 and a molecular weight of 414.45 g/mol. Its IUPAC name is tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155352782
Molecular FormulaC19H28F2N4O4
Molecular Weight414.45 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCOC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C19H28F2N4O4/c1-18(2,3)29-17(27)24-8-6-14-13(11-24)15-19(20,21)7-5-12(10-25(15)23-14)9-22-16(26)28-4/h12H,5-11H2,1-4H3,(H,22,26)
InChIKeySYEQUDWCIKYYAL-UHFFFAOYSA-N
XLogP3.03
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 164851835
tert-butyl 14,14-difluoro-11-(methylsulfonyloxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341457
14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid
CID 155343784
tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate
CID 155728004
tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341484
methyl N-[[4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 155352865
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341716
tert-butyl 14,14-difluorospiro[4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11,2'-oxirane]-4-carboxylate
CID 155727969
methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 162716767
methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate
CID 167612310
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155352782) is tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is COC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is SYEQUDWCIKYYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O4/c1-18(2,3)29-17(27)24-8-6-14-13(11-24)15-19(20,21)7-5-12(10-25(15)23-14)9-22-16(26)28-4/h12H,5-11H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155352782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).