4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol

C21H20FN3O — CID 170221387

IUPAC4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol
SMILES[H]/N=C(\C)c1c(N)ccc2nc(-c3ccc(O)c(F)c3)c3c(c12)CCCC3
InChIInChI=1S/C21H20FN3O/c1-11(23)19-16(24)7-8-17-20(19)13-4-2-3-5-14(13)21(25-17)12-6-9-18(26)15(22)10-12/h6-10,23,26H,2-5,24H2,1H3/b23-11+
InChIKeyUBANYISHBUULBS-FOKLQQMPSA-N
MW349.41 g/mol
LogP4.60
Rot. Bonds2

About 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol

4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol (PubChem CID 170221387) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol.

Molecular Properties

Compound Name4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol
PubChem CID170221387
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol
SMILES[H]/N=C(\C)c1c(N)ccc2nc(-c3ccc(O)c(F)c3)c3c(c12)CCCC3
InChIInChI=1S/C21H20FN3O/c1-11(23)19-16(24)7-8-17-20(19)13-4-2-3-5-14(13)21(25-17)12-6-9-18(26)15(22)10-12/h6-10,23,26H,2-5,24H2,1H3/b23-11+
InChIKeyUBANYISHBUULBS-FOKLQQMPSA-N
XLogP4.60
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol?
The IUPAC name of 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol (CID 170221387) is 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol.
What is the SMILES notation for 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol?
The canonical SMILES for 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol is [H]/N=C(\C)c1c(N)ccc2nc(-c3ccc(O)c(F)c3)c3c(c12)CCCC3.
What is the InChIKey of 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol?
The InChIKey is UBANYISHBUULBS-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-11(23)19-16(24)7-8-17-20(19)13-4-2-3-5-14(13)21(25-17)12-6-9-18(26)15(22)10-12/h6-10,23,26H,2-5,24H2,1H3/b23-11+.
What are the key properties of 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol?
4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol has a molecular weight of 349.41 g/mol, XLogP of 4.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-2-fluorophenol is sourced from PubChem (CID 170221387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).