2,5-diazabicyclo[2.2.1]heptan-2-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

C40H47F2N9O3 — CID 176889961

About 2,5-diazabicyclo[2.2.1]heptan-2-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

2,5-diazabicyclo[2.2.1]heptan-2-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 176889961) has the molecular formula C40H47F2N9O3 and a molecular weight of 739.87 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptan-2-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: 2,5-diazabicyclo[2.2.1]heptan-2-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: 176889961
• Molecular Formula: C40H47F2N9O3
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.38
• IUPAC Name: 2,5-diazabicyclo[2.2.1]heptan-2-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)N6CC7CC6CN7)cc5C4)C3)c12
• InChI: InChI=1S/C40H47F2N9O3/c1-2-30-32(42)6-5-24-13-29(52)16-35(36(24)30)47-12-7-31-34(22-47)44-39(54-23-40-8-3-10-49(40)19-25(41)17-40)45-37(31)48-9-4-11-51-28(21-48)15-33(46-51)38(53)50-20-26-14-27(50)18-43-26/h5-6,13,15-16,25-27,43,52H,2-4,7-12,14,17-23H2,1H3/t25-,26?,27?,40+/m1/s1
• InChIKey: PIBXZVQONAUYGN-LAGSIVKJSA-N
• XLogP: 4.35
• TPSA: 115.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-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 2,5-diazabicyclo[2.2.1]heptan-2-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 176889961) is 2,5-diazabicyclo[2.2.1]heptan-2-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 2,5-diazabicyclo[2.2.1]heptan-2-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 2,5-diazabicyclo[2.2.1]heptan-2-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)N6CC7CC6CN7)cc5C4)C3)c12.

What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptan-2-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 PIBXZVQONAUYGN-LAGSIVKJSA-N. The full InChI is InChI=1S/C40H47F2N9O3/c1-2-30-32(42)6-5-24-13-29(52)16-35(36(24)30)47-12-7-31-34(22-47)44-39(54-23-40-8-3-10-49(40)19-25(41)17-40)45-37(31)48-9-4-11-51-28(21-48)15-33(46-51)38(53)50-20-26-14-27(50)18-43-26/h5-6,13,15-16,25-27,43,52H,2-4,7-12,14,17-23H2,1H3/t25-,26?,27?,40+/m1/s1.

What are the key properties of 2,5-diazabicyclo[2.2.1]heptan-2-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?

2,5-diazabicyclo[2.2.1]heptan-2-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 739.87 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diazabicyclo[2.2.1]heptan-2-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 176889961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).