2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide

C18H17FN4O2 — CID 54757398

IUPAC2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCNc1ccc2ncn3c4ccc(F)cc4c(=O)c1c23
InChIInChI=1S/C18H17FN4O2/c1-23(2,25)8-7-20-13-4-5-14-17-16(13)18(24)12-9-11(19)3-6-15(12)22(17)10-21-14/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyINRNHVHRUAPPLT-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.56
Rot. Bonds4

About 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide

2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide (PubChem CID 54757398) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide
PubChem CID54757398
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCNc1ccc2ncn3c4ccc(F)cc4c(=O)c1c23
InChIInChI=1S/C18H17FN4O2/c1-23(2,25)8-7-20-13-4-5-14-17-16(13)18(24)12-9-11(19)3-6-15(12)22(17)10-21-14/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyINRNHVHRUAPPLT-UHFFFAOYSA-N
XLogP2.56
TPSA69.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide (CID 54757398) is 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide is C[N+](C)([O-])CCNc1ccc2ncn3c4ccc(F)cc4c(=O)c1c23.
What is the InChIKey of 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
The InChIKey is INRNHVHRUAPPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-23(2,25)8-7-20-13-4-5-14-17-16(13)18(24)12-9-11(19)3-6-15(12)22(17)10-21-14/h3-6,9-10,20H,7-8H2,1-2H3.
What are the key properties of 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide?
2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide has a molecular weight of 340.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 54757398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).