1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

C19H15F6N3O4 — CID 73425591

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCOc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C(F)(F)F)C(F)(F)F)ncn1-2
InChIInChI=1S/C19H15F6N3O4/c1-31-9-4-5-11-10(7-9)15(29)27-6-2-3-12(27)14-13(26-8-28(11)14)16(30)32-17(18(20,21)22)19(23,24)25/h4-5,7-8,12,17H,2-3,6H2,1H3/t12-/m0/s1
InChIKeyPZPBTWKJGGGPKC-LBPRGKRZSA-N
MW463.33 g/mol
LogP3.82
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (PubChem CID 73425591) has the molecular formula C19H15F6N3O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
PubChem CID73425591
Molecular FormulaC19H15F6N3O4
Molecular Weight463.33 g/mol
Exact Mass463.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCOc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C(F)(F)F)C(F)(F)F)ncn1-2
InChIInChI=1S/C19H15F6N3O4/c1-31-9-4-5-11-10(7-9)15(29)27-6-2-3-12(27)14-13(26-8-28(11)14)16(30)32-17(18(20,21)22)19(23,24)25/h4-5,7-8,12,17H,2-3,6H2,1H3/t12-/m0/s1
InChIKeyPZPBTWKJGGGPKC-LBPRGKRZSA-N
XLogP3.82
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

L-655,708
CID 5311203
Ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 10041121
tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10806230
Ethyl 15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11516420
Ethyl 15-methoxy-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11652752
tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71521317
ethyl 8-methoxy-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
CID 10087047
Ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 4203080
tert-butyl 8-methoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10807310
propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71521313
ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10471765
Tert-butyl 14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 44297700

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (CID 73425591) is 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C(F)(F)F)C(F)(F)F)ncn1-2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The InChIKey is PZPBTWKJGGGPKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F6N3O4/c1-31-9-4-5-11-10(7-9)15(29)27-6-2-3-12(27)14-13(26-8-28(11)14)16(30)32-17(18(20,21)22)19(23,24)25/h4-5,7-8,12,17H,2-3,6H2,1H3/t12-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate has a molecular weight of 463.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 73425591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).