ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane

C33H50FN3 — CID 159108830

IUPACethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane
SMILESCC.CC(C)C.C[18F].Cc1nnc(-c2ccc(CN(C)Cc3ccccc3)cc2)c2c1CCCCCC2
InChIInChI=1S/C26H31N3.C4H10.C2H6.CH3F/c1-20-24-12-8-3-4-9-13-25(24)26(28-27-20)23-16-14-22(15-17-23)19-29(2)18-21-10-6-5-7-11-21;1-4(2)3;2*1-2/h5-7,10-11,14-17H,3-4,8-9,12-13,18-19H2,1-2H3;4H,1-3H3;1-2H3;1H3/i;;;2-1
InChIKeyKEFMUZBFZFKUPJ-ZCUNUPDRSA-N
MW506.78 g/mol
LogP9.02
Rot. Bonds5

About ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane

ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane (PubChem CID 159108830) has the molecular formula C33H50FN3 and a molecular weight of 506.78 g/mol. Its IUPAC name is ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane.

Molecular Properties

Compound Nameethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane
PubChem CID159108830
Molecular FormulaC33H50FN3
Molecular Weight506.78 g/mol
Exact Mass506.40
IUPAC Nameethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane
SMILESCC.CC(C)C.C[18F].Cc1nnc(-c2ccc(CN(C)Cc3ccccc3)cc2)c2c1CCCCCC2
InChIInChI=1S/C26H31N3.C4H10.C2H6.CH3F/c1-20-24-12-8-3-4-9-13-25(24)26(28-27-20)23-16-14-22(15-17-23)19-29(2)18-21-10-6-5-7-11-21;1-4(2)3;2*1-2/h5-7,10-11,14-17H,3-4,8-9,12-13,18-19H2,1-2H3;4H,1-3H3;1-2H3;1H3/i;;;2-1
InChIKeyKEFMUZBFZFKUPJ-ZCUNUPDRSA-N
XLogP9.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane?
The IUPAC name of ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane (CID 159108830) is ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane.
What is the SMILES notation for ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane?
The canonical SMILES for ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane is CC.CC(C)C.C[18F].Cc1nnc(-c2ccc(CN(C)Cc3ccccc3)cc2)c2c1CCCCCC2.
What is the InChIKey of ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane?
The InChIKey is KEFMUZBFZFKUPJ-ZCUNUPDRSA-N. The full InChI is InChI=1S/C26H31N3.C4H10.C2H6.CH3F/c1-20-24-12-8-3-4-9-13-25(24)26(28-27-20)23-16-14-22(15-17-23)19-29(2)18-21-10-6-5-7-11-21;1-4(2)3;2*1-2/h5-7,10-11,14-17H,3-4,8-9,12-13,18-19H2,1-2H3;4H,1-3H3;1-2H3;1H3/i;;;2-1.
What are the key properties of ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane?
ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane has a molecular weight of 506.78 g/mol, XLogP of 9.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(18F)fluoromethane;N-methyl-N-[[4-(1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]-1-phenylmethanamine;2-methylpropane is sourced from PubChem (CID 159108830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).