5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C35H43FN8O3 — CID 171640483

About 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 171640483) has the molecular formula C35H43FN8O3 and a molecular weight of 642.78 g/mol. Its IUPAC name is 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 171640483
• Molecular Formula: C35H43FN8O3
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.34
• IUPAC Name: 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CO[C@]1(C3)c3cc(N)ccc3C3CC1C3)C2
• InChI: InChI=1S/C35H43FN8O3/c1-41(2)32(45)29-14-25-18-42(8-4-10-44(25)40-29)31-27-19-47-35(22-11-21(12-22)26-6-5-24(37)13-28(26)35)16-30(27)38-33(39-31)46-20-34-7-3-9-43(34)17-23(36)15-34/h5-6,13-14,21-23H,3-4,7-12,15-20,37H2,1-2H3/t21?,22?,23-,34+,35+/m1/s1
• InChIKey: CQYIWIMWOGKDGF-JPCXIIDESA-N
• XLogP: 3.80
• TPSA: 114.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 171640483) is 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CO[C@]1(C3)c3cc(N)ccc3C3CC1C3)C2.

What is the InChIKey of 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is CQYIWIMWOGKDGF-JPCXIIDESA-N. The full InChI is InChI=1S/C35H43FN8O3/c1-41(2)32(45)29-14-25-18-42(8-4-10-44(25)40-29)31-27-19-47-35(22-11-21(12-22)26-6-5-24(37)13-28(26)35)16-30(27)38-33(39-31)46-20-34-7-3-9-43(34)17-23(36)15-34/h5-6,13-14,21-23H,3-4,7-12,15-20,37H2,1-2H3/t21?,22?,23-,34+,35+/m1/s1.

What are the key properties of 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 642.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S)-5'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-tricyclo[7.1.1.02,7]undeca-2(7),3,5-triene]-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 171640483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).