9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C23H25F2N3O4 — CID 154599847

IUPAC9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1C(=C/N)/C=N/C(F)F)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H25F2N3O4/c1-23(2,3)20-6-12-5-15(13(9-26)10-27-22(24)25)19(32-4)7-14(12)17-8-18(29)16(21(30)31)11-28(17)20/h5,7-11,20,22H,6,26H2,1-4H3,(H,30,31)/b13-9+,27-10+
InChIKeyKRZLDRIUUYIYTK-IVRNWLAISA-N
MW445.47 g/mol
LogP3.96
Rot. Bonds5

About 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 154599847) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID154599847
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1C(=C/N)/C=N/C(F)F)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H25F2N3O4/c1-23(2,3)20-6-12-5-15(13(9-26)10-27-22(24)25)19(32-4)7-14(12)17-8-18(29)16(21(30)31)11-28(17)20/h5,7-11,20,22H,6,26H2,1-4H3,(H,30,31)/b13-9+,27-10+
InChIKeyKRZLDRIUUYIYTK-IVRNWLAISA-N
XLogP3.96
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 154599847) is 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1C(=C/N)/C=N/C(F)F)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is KRZLDRIUUYIYTK-IVRNWLAISA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-23(2,3)20-6-12-5-15(13(9-26)10-27-22(24)25)19(32-4)7-14(12)17-8-18(29)16(21(30)31)11-28(17)20/h5,7-11,20,22H,6,26H2,1-4H3,(H,30,31)/b13-9+,27-10+.
What are the key properties of 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 154599847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).