6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine

C17H18FN5 — CID 142445540

IUPAC6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/C(=C\N)c1nc2c(F)cc(N)c(/C=N/[H])c2c2c1CCCC2
InChIInChI=1S/C17H18FN5/c18-13-5-14(22)12(8-21)15-10-3-1-2-4-11(10)16(23-17(13)15)9(6-19)7-20/h5-8,19,21H,1-4,20,22H2/b9-7+,19-6+,21-8+
InChIKeyWYDWMCJJWMUHOJ-XMWMNLADSA-N
MW311.36 g/mol
LogP2.78
Rot. Bonds3

About 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine

6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine (PubChem CID 142445540) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine.

Molecular Properties

Compound Name6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
PubChem CID142445540
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/C(=C\N)c1nc2c(F)cc(N)c(/C=N/[H])c2c2c1CCCC2
InChIInChI=1S/C17H18FN5/c18-13-5-14(22)12(8-21)15-10-3-1-2-4-11(10)16(23-17(13)15)9(6-19)7-20/h5-8,19,21H,1-4,20,22H2/b9-7+,19-6+,21-8+
InChIKeyWYDWMCJJWMUHOJ-XMWMNLADSA-N
XLogP2.78
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The IUPAC name of 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine (CID 142445540) is 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine.
What is the SMILES notation for 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The canonical SMILES for 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine is [H]/N=C/C(=C\N)c1nc2c(F)cc(N)c(/C=N/[H])c2c2c1CCCC2.
What is the InChIKey of 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
The InChIKey is WYDWMCJJWMUHOJ-XMWMNLADSA-N. The full InChI is InChI=1S/C17H18FN5/c18-13-5-14(22)12(8-21)15-10-3-1-2-4-11(10)16(23-17(13)15)9(6-19)7-20/h5-8,19,21H,1-4,20,22H2/b9-7+,19-6+,21-8+.
What are the key properties of 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine?
6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine has a molecular weight of 311.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine is sourced from PubChem (CID 142445540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).