N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]

C39H40F2N8OS — CID 172587984

About N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]

N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane] (PubChem CID 172587984) has the molecular formula C39H40F2N8OS and a molecular weight of 706.87 g/mol. Its IUPAC name is N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane].

Molecular Properties

• Compound Name: N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]
• PubChem CID: 172587984
• Molecular Formula: C39H40F2N8OS
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.30
• IUPAC Name: N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]
• SMILES: C#Cc1c(F)ccc2ccc(/C=N\NC)c(-c3nccc4c3sc3nc(OC)nc(N5CC6CCC(C5)N6)c34)c12.FC1CC2CCC3(CC3)N2C1
• InChI: InChI=1S/C30H26FN7OS.C9H14FN/c1-4-20-22(31)10-7-16-5-6-17(13-34-32-2)24(23(16)20)26-27-21(11-12-33-26)25-28(36-30(39-3)37-29(25)40-27)38-14-18-8-9-19(15-38)35-18;10-7-5-8-1-2-9(3-4-9)11(8)6-7/h1,5-7,10-13,18-19,32,35H,8-9,14-15H2,2-3H3;7-8H,1-6H2/b34-13-
• InChIKey: UYMWUOAFUPNWKO-QXCLBFPYSA-N
• XLogP: 6.41
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]?

The IUPAC name of N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane] (CID 172587984) is N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane].

What is the SMILES notation for N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]?

The canonical SMILES for N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane] is C#Cc1c(F)ccc2ccc(/C=N\NC)c(-c3nccc4c3sc3nc(OC)nc(N5CC6CCC(C5)N6)c34)c12.FC1CC2CCC3(CC3)N2C1.

What is the InChIKey of N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]?

The InChIKey is UYMWUOAFUPNWKO-QXCLBFPYSA-N. The full InChI is InChI=1S/C30H26FN7OS.C9H14FN/c1-4-20-22(31)10-7-16-5-6-17(13-34-32-2)24(23(16)20)26-27-21(11-12-33-26)25-28(36-30(39-3)37-29(25)40-27)38-14-18-8-9-19(15-38)35-18;10-7-5-8-1-2-9(3-4-9)11(8)6-7/h1,5-7,10-13,18-19,32,35H,8-9,14-15H2,2-3H3;7-8H,1-6H2/b34-13-;.

What are the key properties of N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]?

N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane] has a molecular weight of 706.87 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane] is sourced from PubChem (CID 172587984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).