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

C25H24FN3O — CID 10272399

IUPAC6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(OC)cc1F)N2
InChIInChI=1S/C25H24FN3O/c1-30-16-8-10-18(21(26)13-16)24-19-9-6-14-4-2-3-5-17(14)23(19)20-12-15(25(27)28)7-11-22(20)29-24/h2-5,7-8,10-13,19,23-24,29H,6,9H2,1H3,(H3,27,28)
InChIKeyHFTHEVHTOWMUEH-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.98
Rot. Bonds3

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

6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10272399) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10272399
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(OC)cc1F)N2
InChIInChI=1S/C25H24FN3O/c1-30-16-8-10-18(21(26)13-16)24-19-9-6-14-4-2-3-5-17(14)23(19)20-12-15(25(27)28)7-11-22(20)29-24/h2-5,7-8,10-13,19,23-24,29H,6,9H2,1H3,(H3,27,28)
InChIKeyHFTHEVHTOWMUEH-UHFFFAOYSA-N
XLogP4.98
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.98
H-Bond Donors ≤ 53
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-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide with MolForge

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Related Compounds

(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 72715003
(2R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinoline-6-carboximidamide
CID 73346025
6-(2-Fluoro-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10157883
6-(2-fluoro-4-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10200223
6-(3-Fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10271549
6-(2-fluoro-5-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10293583
6-[4-(trifluoromethoxy)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 22633329
[3-Fluoro-4-(3-piperidin-1-ylpropyl)phenyl][5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl]amine
CID 66627362
6-[4-(2-fluoroethoxy)phenyl]-3,5-dimethyl-6H-phenanthridin-8-amine
CID 89457601
(2S,3R)-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine
CID 130392030
(2S,3R)-8-ethyl-9-methoxy-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine
CID 132069285
N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline
CID 141177427

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10272399) is 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(OC)cc1F)N2.
What is the InChIKey of 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is HFTHEVHTOWMUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-30-16-8-10-18(21(26)13-16)24-19-9-6-14-4-2-3-5-17(14)23(19)20-12-15(25(27)28)7-11-22(20)29-24/h2-5,7-8,10-13,19,23-24,29H,6,9H2,1H3,(H3,27,28).
What are the key properties of 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 401.49 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10272399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).