(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H44FN7O4 — CID 176704176

About (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176704176) has the molecular formula C33H44FN7O4 and a molecular weight of 621.76 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176704176
• Molecular Formula: C33H44FN7O4
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.34
• IUPAC Name: (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c(c(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(O)cc31)C2.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H32N6O4.C7H12FN/c1-31(2)24(34)21(27)11-17-14-32(10-4-9-28-17)23-19-15-36-26(13-22(19)29-25(30-23)35-3)8-7-16-5-6-18(33)12-20(16)26;8-6-4-7-2-1-3-9(7)5-6/h5-6,11-12,33H,4,7-10,13-15,27H2,1-3H3;6-7H,1-5H2/b21-11-
• InChIKey: NKARIGKFQZKWDZ-KELDOBJCSA-N
• XLogP: 2.88
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176704176) is (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c(c(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(O)cc31)C2.FC1CC2CCCN2C1.

What is the InChIKey of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is NKARIGKFQZKWDZ-KELDOBJCSA-N. The full InChI is InChI=1S/C26H32N6O4.C7H12FN/c1-31(2)24(34)21(27)11-17-14-32(10-4-9-28-17)23-19-15-36-26(13-22(19)29-25(30-23)35-3)8-7-16-5-6-18(33)12-20(16)26;8-6-4-7-2-1-3-9(7)5-6/h5-6,11-12,33H,4,7-10,13-15,27H2,1-3H3;6-7H,1-5H2/b21-11-;.

What are the key properties of (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 621.76 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-(5-hydroxy-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176704176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).