1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine

C29H41FN4 — CID 167115679

IUPAC1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine
SMILESC=N/C1=C(C(=N\CCC)\N2CCCC(C)C2)/CC/C=C(C)\C=c2\ccc(F)c(CC)\c2=C/NC1
InChIInChI=1S/C29H41FN4/c1-6-15-33-29(34-16-9-11-22(4)20-34)25-12-8-10-21(3)17-23-13-14-27(30)24(7-2)26(23)18-32-19-28(25)31-5/h10,13-14,17-18,22,32H,5-9,11-12,15-16,19-20H2,1-4H3/b21-10-,23-17-,26-18-,28-25-,33-29-
InChIKeyVERCGHUSOFVPTB-JHALGIMJSA-N
MW464.67 g/mol
LogP4.73
Rot. Bonds5

About 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine

1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine (PubChem CID 167115679) has the molecular formula C29H41FN4 and a molecular weight of 464.67 g/mol. Its IUPAC name is 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine.

Molecular Properties

Compound Name1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine
PubChem CID167115679
Molecular FormulaC29H41FN4
Molecular Weight464.67 g/mol
Exact Mass464.33
IUPAC Name1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine
SMILESC=N/C1=C(C(=N\CCC)\N2CCCC(C)C2)/CC/C=C(C)\C=c2\ccc(F)c(CC)\c2=C/NC1
InChIInChI=1S/C29H41FN4/c1-6-15-33-29(34-16-9-11-22(4)20-34)25-12-8-10-21(3)17-23-13-14-27(30)24(7-2)26(23)18-32-19-28(25)31-5/h10,13-14,17-18,22,32H,5-9,11-12,15-16,19-20H2,1-4H3/b21-10-,23-17-,26-18-,28-25-,33-29-
InChIKeyVERCGHUSOFVPTB-JHALGIMJSA-N
XLogP4.73
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine?
The IUPAC name of 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine (CID 167115679) is 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine.
What is the SMILES notation for 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine?
The canonical SMILES for 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine is C=N/C1=C(C(=N\CCC)\N2CCCC(C)C2)/CC/C=C(C)\C=c2\ccc(F)c(CC)\c2=C/NC1.
What is the InChIKey of 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine?
The InChIKey is VERCGHUSOFVPTB-JHALGIMJSA-N. The full InChI is InChI=1S/C29H41FN4/c1-6-15-33-29(34-16-9-11-22(4)20-34)25-12-8-10-21(3)17-23-13-14-27(30)24(7-2)26(23)18-32-19-28(25)31-5/h10,13-14,17-18,22,32H,5-9,11-12,15-16,19-20H2,1-4H3/b21-10-,23-17-,26-18-,28-25-,33-29-.
What are the key properties of 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine?
1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine has a molecular weight of 464.67 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,5Z,9Z,11Z)-16-ethyl-15-fluoro-10-methyl-5-(methylideneamino)-3-azabicyclo[10.4.0]hexadeca-1,5,9,11,13,15-hexaen-6-yl]-1-(3-methylpiperidin-1-yl)-N-propylmethanimine is sourced from PubChem (CID 167115679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).