4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine

C37H49FN8O — CID 171640962

About 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine

4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine (PubChem CID 171640962) has the molecular formula C37H49FN8O and a molecular weight of 640.85 g/mol. Its IUPAC name is 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine.

Molecular Properties

• Compound Name: 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine
• PubChem CID: 171640962
• Molecular Formula: C37H49FN8O
• Molecular Weight: 640.85 g/mol
• Exact Mass: 640.40
• IUPAC Name: 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine
• SMILES: C=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CC(F)C4)nc3c1CCC1(C3)CC(C)(C)c3ccc(N)cc31)C2)N(C)C
• InChI: InChI=1S/C37H49FN8O/c1-24(43(4)5)31-17-27-21-44(13-7-15-46(27)42-31)33-28-10-12-36(22-35(2,3)29-9-8-26(39)16-30(29)36)19-32(28)40-34(41-33)47-23-37-11-6-14-45(37)20-25(38)18-37/h8-9,16-17,25H,1,6-7,10-15,18-23,39H2,2-5H3
• InChIKey: IRFAACDSDLVXMH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 88.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.85
LogP ≤ 5	5.26
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 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

The IUPAC name of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine (CID 171640962) is 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine.

What is the SMILES notation for 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

The canonical SMILES for 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine is C=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CC(F)C4)nc3c1CCC1(C3)CC(C)(C)c3ccc(N)cc31)C2)N(C)C.

What is the InChIKey of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

The InChIKey is IRFAACDSDLVXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN8O/c1-24(43(4)5)31-17-27-21-44(13-7-15-46(27)42-31)33-28-10-12-36(22-35(2,3)29-9-8-26(39)16-30(29)36)19-32(28)40-34(41-33)47-23-37-11-6-14-45(37)20-25(38)18-37/h8-9,16-17,25H,1,6-7,10-15,18-23,39H2,2-5H3.

What are the key properties of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine has a molecular weight of 640.85 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine is sourced from PubChem (CID 171640962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).