6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C23H19BrFN3 — CID 10160163

IUPAC6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(F)c(Br)c1)N2
InChIInChI=1S/C23H19BrFN3/c24-18-11-13(5-7-19(18)25)22-17-9-12-3-1-2-4-15(12)21(17)16-10-14(23(26)27)6-8-20(16)28-22/h1-8,10-11,17,21-22,28H,9H2,(H3,26,27)
InChIKeyIBUYKSBAMGZSJB-UHFFFAOYSA-N
MW436.33 g/mol
LogP5.34
Rot. Bonds2

About 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 10160163) has the molecular formula C23H19BrFN3 and a molecular weight of 436.33 g/mol. Its IUPAC name is 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

Compound Name6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
PubChem CID10160163
Molecular FormulaC23H19BrFN3
Molecular Weight436.33 g/mol
Exact Mass435.07
IUPAC Name6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(F)c(Br)c1)N2
InChIInChI=1S/C23H19BrFN3/c24-18-11-13(5-7-19(18)25)22-17-9-12-3-1-2-4-15(12)21(17)16-10-14(23(26)27)6-8-20(16)28-22/h1-8,10-11,17,21-22,28H,9H2,(H3,26,27)
InChIKeyIBUYKSBAMGZSJB-UHFFFAOYSA-N
XLogP5.34
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The IUPAC name of 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 10160163) is 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.
What is the SMILES notation for 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The canonical SMILES for 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(F)c(Br)c1)N2.
What is the InChIKey of 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The InChIKey is IBUYKSBAMGZSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3/c24-18-11-13(5-7-19(18)25)22-17-9-12-3-1-2-4-15(12)21(17)16-10-14(23(26)27)6-8-20(16)28-22/h1-8,10-11,17,21-22,28H,9H2,(H3,26,27).
What are the key properties of 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 436.33 g/mol, XLogP of 5.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 10160163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).