4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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

C36H37BrF2N6O2 — CID 167301385

About 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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 167301385) has the molecular formula C36H37BrF2N6O2 and a molecular weight of 703.63 g/mol. Its IUPAC name is 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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: 167301385
• Molecular Formula: C36H37BrF2N6O2
• Molecular Weight: 703.63 g/mol
• Exact Mass: 702.21
• IUPAC Name: 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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: C=C1CCC[C@H]2[C@@H]1C[C@@]1(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6cccc(Br)c56)c(F)c4n3)C[C@H](F)CN21
• InChI: InChI=1S/C36H37BrF2N6O2/c1-19-4-2-7-29-26(19)13-36(12-21(38)15-45(29)36)18-47-35-42-33-27(34(43-35)44-16-22-8-9-23(17-44)41-22)14-40-32(31(33)39)25-11-24(46)10-20-5-3-6-28(37)30(20)25/h3,5-6,10-11,14,21-23,26,29,41,46H,1-2,4,7-9,12-13,15-18H2/t21-,22?,23?,26+,29-,36+/m0/s1
• InChIKey: RKFNWFQLSZAEQQ-UAENCYHBSA-N
• XLogP: 6.68
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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 167301385) is 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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 C=C1CCC[C@H]2[C@@H]1C[C@@]1(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6cccc(Br)c56)c(F)c4n3)C[C@H](F)CN21.

What is the InChIKey of 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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 RKFNWFQLSZAEQQ-UAENCYHBSA-N. The full InChI is InChI=1S/C36H37BrF2N6O2/c1-19-4-2-7-29-26(19)13-36(12-21(38)15-45(29)36)18-47-35-42-33-27(34(43-35)44-16-22-8-9-23(17-44)41-22)14-40-32(31(33)39)25-11-24(46)10-20-5-3-6-28(37)30(20)25/h3,5-6,10-11,14,21-23,26,29,41,46H,1-2,4,7-9,12-13,15-18H2/t21-,22?,23?,26+,29-,36+/m0/s1.

What are the key properties of 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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 703.63 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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 167301385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).