2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine

C31H38FN7O2 — CID 171640533

About 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine (PubChem CID 171640533) has the molecular formula C31H38FN7O2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine.

Molecular Properties

• Compound Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
• PubChem CID: 171640533
• Molecular Formula: C31H38FN7O2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.31
• IUPAC Name: 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine
• SMILES: Nc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCn4nccc4C3)c2CO1
• InChI: InChI=1S/C31H38FN7O2/c32-22-15-30(8-2-12-38(30)17-22)20-40-29-35-27-16-31(9-1-4-21-5-6-23(33)14-26(21)31)41-19-25(27)28(36-29)37-11-3-13-39-24(18-37)7-10-34-39/h5-7,10,14,22H,1-4,8-9,11-13,15-20,33H2/t22-,30+,31?/m1/s1
• InChIKey: WZVDTFNAKASOAE-JEHQYZCXSA-N
• XLogP: 3.93
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

The IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine (CID 171640533) is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine.

What is the SMILES notation for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

The canonical SMILES for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine is Nc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCn4nccc4C3)c2CO1.

What is the InChIKey of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

The InChIKey is WZVDTFNAKASOAE-JEHQYZCXSA-N. The full InChI is InChI=1S/C31H38FN7O2/c32-22-15-30(8-2-12-38(30)17-22)20-40-29-35-27-16-31(9-1-4-21-5-6-23(33)14-26(21)31)41-19-25(27)28(36-29)37-11-3-13-39-24(18-37)7-10-34-39/h5-7,10,14,22H,1-4,8-9,11-13,15-20,33H2/t22-,30+,31?/m1/s1.

What are the key properties of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine?

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine has a molecular weight of 559.69 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-amine is sourced from PubChem (CID 171640533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).