4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C39H54F2N8 — CID 176713032

About 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176713032) has the molecular formula C39H54F2N8 and a molecular weight of 672.91 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'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 176713032
• Molecular Formula: C39H54F2N8
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.44
• IUPAC Name: 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: C=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC1(CCCc4c(C)cc(N)c(F)c41)C3)C2)N(C)C.CC12CCCN1CC(F)C2
• InChI: InChI=1S/C31H40FN7.C8H14FN/c1-6-27-34-26-17-31(11-7-9-22-19(2)15-24(33)29(32)28(22)31)12-10-23(26)30(35-27)38-13-8-14-39-21(18-38)16-25(36-39)20(3)37(4)5;1-8-3-2-4-10(8)6-7(9)5-8/h15-16H,3,6-14,17-18,33H2,1-2,4-5H3;7H,2-6H2,1H3
• InChIKey: RQFXNKUUOTXFQE-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 79.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176713032) is 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

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'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is C=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC1(CCCc4c(C)cc(N)c(F)c41)C3)C2)N(C)C.CC12CCCN1CC(F)C2.

What is the InChIKey of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is RQFXNKUUOTXFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7.C8H14FN/c1-6-27-34-26-17-31(11-7-9-22-19(2)15-24(33)29(32)28(22)31)12-10-23(26)30(35-27)38-13-8-14-39-21(18-38)16-25(36-39)20(3)37(4)5;1-8-3-2-4-10(8)6-7(9)5-8/h15-16H,3,6-14,17-18,33H2,1-2,4-5H3;7H,2-6H2,1H3.

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'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 672.91 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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'-ethyl-1-fluoro-4-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176713032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).