4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol

C35H37BrF2N6O2 — CID 167301339

About 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol

4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol (PubChem CID 167301339) has the molecular formula C35H37BrF2N6O2 and a molecular weight of 691.62 g/mol. Its IUPAC name is 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol
• PubChem CID: 167301339
• Molecular Formula: C35H37BrF2N6O2
• Molecular Weight: 691.62 g/mol
• Exact Mass: 690.21
• IUPAC Name: 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45C[C@H](F)CN4[C@@H]4CCCC[C@@H]4C5)nc3c2F)c2c(Br)cccc2c1
• InChI: InChI=1S/C35H37BrF2N6O2/c36-27-6-3-5-19-10-24(45)11-25(29(19)27)31-30(38)32-26(14-39-31)33(43-16-22-8-9-23(17-43)40-22)42-34(41-32)46-18-35-12-20-4-1-2-7-28(20)44(35)15-21(37)13-35/h3,5-6,10-11,14,20-23,28,40,45H,1-2,4,7-9,12-13,15-18H2/t20-,21+,22?,23?,28-,35-/m1/s1
• InChIKey: OVHUVOWXHPIEHF-HEVNKNLRSA-N
• XLogP: 6.52
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol?

The IUPAC name of 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol (CID 167301339) is 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45C[C@H](F)CN4[C@@H]4CCCC[C@@H]4C5)nc3c2F)c2c(Br)cccc2c1.

What is the InChIKey of 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol?

The InChIKey is OVHUVOWXHPIEHF-HEVNKNLRSA-N. The full InChI is InChI=1S/C35H37BrF2N6O2/c36-27-6-3-5-19-10-24(45)11-25(29(19)27)31-30(38)32-26(14-39-31)33(43-16-22-8-9-23(17-43)40-22)42-34(41-32)46-18-35-12-20-4-1-2-7-28(20)44(35)15-21(37)13-35/h3,5-6,10-11,14,20-23,28,40,45H,1-2,4,7-9,12-13,15-18H2/t20-,21+,22?,23?,28-,35-/m1/s1.

What are the key properties of 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol?

4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol has a molecular weight of 691.62 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S,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)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol is sourced from PubChem (CID 167301339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).