2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H40ClFN6O2 — CID 168881411

About 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 168881411) has the molecular formula C34H40ClFN6O2 and a molecular weight of 619.19 g/mol. Its IUPAC name is 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 168881411
• Molecular Formula: C34H40ClFN6O2
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.29
• IUPAC Name: 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCN3CC3(CC3)C4)nc3c2CCc2cccc(Cl)c2CCC3C)CC1CC#N
• InChI: InChI=1S/C34H40ClFN6O2/c1-22-6-8-26-24(4-3-5-28(26)35)7-9-27-29(22)38-32(44-21-34-13-15-41(34)20-33(19-34)11-12-33)39-30(27)40-16-17-42(31(43)23(2)36)25(18-40)10-14-37/h3-5,22,25H,2,6-13,15-21H2,1H3
• InChIKey: QLSSTPHUNFIPID-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 168881411) is 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCN3CC3(CC3)C4)nc3c2CCc2cccc(Cl)c2CCC3C)CC1CC#N.

What is the InChIKey of 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is QLSSTPHUNFIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClFN6O2/c1-22-6-8-26-24(4-3-5-28(26)35)7-9-27-29(22)38-32(44-21-34-13-15-41(34)20-33(19-34)11-12-33)39-30(27)40-16-17-42(31(43)23(2)36)25(18-40)10-14-37/h3-5,22,25H,2,6-13,15-21H2,1H3.

What are the key properties of 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 619.19 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[14-chloro-10-methyl-7-(spiro[1-azabicyclo[3.2.0]heptane-3,1'-cyclopropane]-5-ylmethoxy)-6,8-diazatricyclo[11.4.0.04,9]heptadeca-1(13),4(9),5,7,14,16-hexaen-5-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 168881411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).