(1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H31FN6O2 — CID 171908096

IUPAC(1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESNc1nc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2C[C@H]4CCC[C@H]4C2)N2C(=O)CCC[C@@H]32)ncc1F
InChIInChI=1S/C23H31FN6O2/c24-17-8-26-23(27-21(17)25)29-11-15-7-16(12-29)20(30-18(15)5-2-6-19(30)31)22(32)28-9-13-3-1-4-14(13)10-28/h8,13-16,18,20H,1-7,9-12H2,(H2,25,26,27)/t13-,14+,15-,16+,18+,20-/m1/s1
InChIKeyOICALSSJCIDPFY-PDEVXQQTSA-N
MW442.54 g/mol
LogP1.66
Rot. Bonds2

About (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171908096) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171908096
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC Name(1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESNc1nc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2C[C@H]4CCC[C@H]4C2)N2C(=O)CCC[C@@H]32)ncc1F
InChIInChI=1S/C23H31FN6O2/c24-17-8-26-23(27-21(17)25)29-11-15-7-16(12-29)20(30-18(15)5-2-6-19(30)31)22(32)28-9-13-3-1-4-14(13)10-28/h8,13-16,18,20H,1-7,9-12H2,(H2,25,26,27)/t13-,14+,15-,16+,18+,20-/m1/s1
InChIKeyOICALSSJCIDPFY-PDEVXQQTSA-N
XLogP1.66
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171908096) is (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Nc1nc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2C[C@H]4CCC[C@H]4C2)N2C(=O)CCC[C@@H]32)ncc1F.
What is the InChIKey of (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is OICALSSJCIDPFY-PDEVXQQTSA-N. The full InChI is InChI=1S/C23H31FN6O2/c24-17-8-26-23(27-21(17)25)29-11-15-7-16(12-29)20(30-18(15)5-2-6-19(30)31)22(32)28-9-13-3-1-4-14(13)10-28/h8,13-16,18,20H,1-7,9-12H2,(H2,25,26,27)/t13-,14+,15-,16+,18+,20-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 442.54 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171908096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).