[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate

C18H20F2N6O2 — CID 136009380

IUPAC[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](C[C@@H]1C2=NN=C3N2C4=C(NC=C4)N=C3)OC(=O)N5CC(C5)(F)F
InChIInChI=1S/C18H20F2N6O2/c1-2-10-5-11(28-17(27)25-8-18(19,20)9-25)6-12(10)16-24-23-14-7-22-15-13(26(14)16)3-4-21-15/h3-4,7,10-12,21H,2,5-6,8-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyUBWPJJMOSQZOFF-WOPDTQHZSA-N
MW390.40 g/mol
LogP3.00
Rot. Bonds4

About [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate

[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate (PubChem CID 136009380) has the molecular formula C18H20F2N6O2 and a molecular weight of 390.40 g/mol. Its IUPAC name is [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate
PubChem CID136009380
Molecular FormulaC18H20F2N6O2
Molecular Weight390.40 g/mol
Exact Mass390.16
IUPAC Name[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](C[C@@H]1C2=NN=C3N2C4=C(NC=C4)N=C3)OC(=O)N5CC(C5)(F)F
InChIInChI=1S/C18H20F2N6O2/c1-2-10-5-11(28-17(27)25-8-18(19,20)9-25)6-12(10)16-24-23-14-7-22-15-13(26(14)16)3-4-21-15/h3-4,7,10-12,21H,2,5-6,8-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyUBWPJJMOSQZOFF-WOPDTQHZSA-N
XLogP3.00
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity617

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate?
The IUPAC name of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate (CID 136009380) is [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate.
What is the SMILES notation for [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate?
The canonical SMILES for [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate is CC[C@@H]1C[C@@H](C[C@@H]1C2=NN=C3N2C4=C(NC=C4)N=C3)OC(=O)N5CC(C5)(F)F.
What is the InChIKey of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate?
The InChIKey is UBWPJJMOSQZOFF-WOPDTQHZSA-N. The full InChI is InChI=1S/C18H20F2N6O2/c1-2-10-5-11(28-17(27)25-8-18(19,20)9-25)6-12(10)16-24-23-14-7-22-15-13(26(14)16)3-4-21-15/h3-4,7,10-12,21H,2,5-6,8-9H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate?
[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 136009380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).