4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol

C35H42FIN6O2 — CID 167301291

About 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol

4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol (PubChem CID 167301291) has the molecular formula C35H42FIN6O2 and a molecular weight of 724.66 g/mol. Its IUPAC name is 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol
• PubChem CID: 167301291
• Molecular Formula: C35H42FIN6O2
• Molecular Weight: 724.66 g/mol
• Exact Mass: 724.24
• IUPAC Name: 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol
• SMILES: Oc1cc(N2CCc3c(nc(OC[C@@]45C[C@@H](F)CN4[C@@H]4CCCC[C@@H]4C5)nc3N3CC4CCC(C3)N4)C2)c2c(I)cccc2c1
• InChI: InChI=1S/C35H42FIN6O2/c36-23-15-35(14-22-4-1-2-7-30(22)43(35)16-23)20-45-34-39-29-19-41(31-13-26(44)12-21-5-3-6-28(37)32(21)31)11-10-27(29)33(40-34)42-17-24-8-9-25(18-42)38-24/h3,5-6,12-13,22-25,30,38,44H,1-2,4,7-11,14-20H2/t22-,23-,24?,25?,30-,35-/m1/s1
• InChIKey: LMTZETJLTXASIV-MSEDGICPSA-N
• XLogP: 5.57
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

The IUPAC name of 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol (CID 167301291) is 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol is Oc1cc(N2CCc3c(nc(OC[C@@]45C[C@@H](F)CN4[C@@H]4CCCC[C@@H]4C5)nc3N3CC4CCC(C3)N4)C2)c2c(I)cccc2c1.

What is the InChIKey of 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

The InChIKey is LMTZETJLTXASIV-MSEDGICPSA-N. The full InChI is InChI=1S/C35H42FIN6O2/c36-23-15-35(14-22-4-1-2-7-30(22)43(35)16-23)20-45-34-39-29-19-41(31-13-26(44)12-21-5-3-6-28(37)32(21)31)11-10-27(29)33(40-34)42-17-24-8-9-25(18-42)38-24/h3,5-6,12-13,22-25,30,38,44H,1-2,4,7-11,14-20H2/t22-,23-,24?,25?,30-,35-/m1/s1.

What are the key properties of 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol has a molecular weight of 724.66 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol is sourced from PubChem (CID 167301291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).