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

C24H21ClFN3 — CID 10222982

IUPAC6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(F)cc1Cl)N2
InChIInChI=1S/C24H21ClFN3/c25-20-12-15(26)7-9-17(20)23-18-8-5-13-3-1-2-4-16(13)22(18)19-11-14(24(27)28)6-10-21(19)29-23/h1-4,6-7,9-12,18,22-23,29H,5,8H2,(H3,27,28)
InChIKeyVQFMNZHFZGIGDH-UHFFFAOYSA-N
MW405.90 g/mol
LogP5.62
Rot. Bonds2

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

6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10222982) has the molecular formula C24H21ClFN3 and a molecular weight of 405.90 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10222982
Molecular FormulaC24H21ClFN3
Molecular Weight405.90 g/mol
Exact Mass405.14
IUPAC Name6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(F)cc1Cl)N2
InChIInChI=1S/C24H21ClFN3/c25-20-12-15(26)7-9-17(20)23-18-8-5-13-3-1-2-4-16(13)22(18)19-11-14(24(27)28)6-10-21(19)29-23/h1-4,6-7,9-12,18,22-23,29H,5,8H2,(H3,27,28)
InChIKeyVQFMNZHFZGIGDH-UHFFFAOYSA-N
XLogP5.62
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2849421
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CID 10111066
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CID 10222084
6-[3-(Trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10295716
6-(4-chloro-2-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 22633191
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CID 22633272
6-[2-chloro-5-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 22633340
[6-(2-Chloro-5-fluorophenyl)-1,2,3,4-tetrahydroquinolin-5-yl]methanamine
CID 123568855
2-Chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide
CID 143907452
6-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 153674058
(3aS,4R,9bR)-8-(1-adamantyl)-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124438643
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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10222982) is 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(F)cc1Cl)N2.
What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is VQFMNZHFZGIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3/c25-20-12-15(26)7-9-17(20)23-18-8-5-13-3-1-2-4-16(13)22(18)19-11-14(24(27)28)6-10-21(19)29-23/h1-4,6-7,9-12,18,22-23,29H,5,8H2,(H3,27,28).
What are the key properties of 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 405.90 g/mol, XLogP of 5.62, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10222982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).