[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone

C42H50F2N8O3 — CID 176890008

About [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone

[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone (PubChem CID 176890008) has the molecular formula C42H50F2N8O3 and a molecular weight of 752.91 g/mol. Its IUPAC name is [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
• PubChem CID: 176890008
• Molecular Formula: C42H50F2N8O3
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.40
• IUPAC Name: [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
• SMILES: CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCn5nc(C(=O)N6C[C@@H]7CCC[C@H]6C7)cc5C4)C3)c12
• InChI: InChI=1S/C42H50F2N8O3/c1-2-32-34(44)9-8-27-17-31(53)19-37(38(27)32)48-15-10-33-36(24-48)45-41(55-25-42-11-4-13-50(42)22-28(43)20-42)46-39(33)49-12-5-14-52-30(23-49)18-35(47-52)40(54)51-21-26-6-3-7-29(51)16-26/h8-9,17-19,26,28-29,53H,2-7,10-16,20-25H2,1H3/t26-,28-,29+,42+/m1/s1
• InChIKey: HOPAYBNCVGRAQS-NJADOTCRSA-N
• XLogP: 6.18
• TPSA: 103.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?

The IUPAC name of [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone (CID 176890008) is [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone.

What is the SMILES notation for [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?

The canonical SMILES for [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone is CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCn5nc(C(=O)N6C[C@@H]7CCC[C@H]6C7)cc5C4)C3)c12.

What is the InChIKey of [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?

The InChIKey is HOPAYBNCVGRAQS-NJADOTCRSA-N. The full InChI is InChI=1S/C42H50F2N8O3/c1-2-32-34(44)9-8-27-17-31(53)19-37(38(27)32)48-15-10-33-36(24-48)45-41(55-25-42-11-4-13-50(42)22-28(43)20-42)46-39(33)49-12-5-14-52-30(23-49)18-35(47-52)40(54)51-21-26-6-3-7-29(51)16-26/h8-9,17-19,26,28-29,53H,2-7,10-16,20-25H2,1H3/t26-,28-,29+,42+/m1/s1.

What are the key properties of [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?

[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone has a molecular weight of 752.91 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 176890008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).