6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C24H22FN3O — CID 10271549

IUPAC6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(F)c1)N2
InChIInChI=1S/C24H22FN3O/c25-19-12-14(7-10-21(19)29)23-17-8-5-13-3-1-2-4-16(13)22(17)18-11-15(24(26)27)6-9-20(18)28-23/h1-4,6-7,9-12,17,22-23,28-29H,5,8H2,(H3,26,27)
InChIKeyRYQXJWCOGQWSMJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.68
Rot. Bonds2

About 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10271549) has the molecular formula C24H22FN3O and a molecular weight of 387.46 g/mol. Its IUPAC name is 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10271549
Molecular FormulaC24H22FN3O
Molecular Weight387.46 g/mol
Exact Mass387.17
IUPAC Name6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(F)c1)N2
InChIInChI=1S/C24H22FN3O/c25-19-12-14(7-10-21(19)29)23-17-8-5-13-3-1-2-4-16(13)22(17)18-11-15(24(26)27)6-9-20(18)28-23/h1-4,6-7,9-12,17,22-23,28-29H,5,8H2,(H3,26,27)
InChIKeyRYQXJWCOGQWSMJ-UHFFFAOYSA-N
XLogP4.68
TPSA82.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide with MolForge

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Related Compounds

4-(3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinolin-4-yl)phenol
CID 2881805
(2R,4R)-2-(4-hydroxyphenyl)-4-methyl-4-phenyl-2,3-dihydro-1H-quinoline-6-carboximidamide
CID 73347555
6-(2-Fluoro-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10157883
6-(2-Fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10272399
2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 18186405
6-[2-[3-Fluoro-4-(3-piperidin-1-ylpropyl)anilino]-4-hydroxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 57934237
4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol
CID 162583112
6-(3,5-Dibromo-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10119114
6-(4-Hydroxy-3-methylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10134580
6-(4-Hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10180378
6-(4-Hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10272145
6-(2-Chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 22633185

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10271549) is 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(F)c1)N2.
What is the InChIKey of 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is RYQXJWCOGQWSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O/c25-19-12-14(7-10-21(19)29)23-17-8-5-13-3-1-2-4-16(13)22(17)18-11-15(24(26)27)6-9-20(18)28-23/h1-4,6-7,9-12,17,22-23,28-29H,5,8H2,(H3,26,27).
What are the key properties of 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 387.46 g/mol, XLogP of 4.68, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10271549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).