4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline

C18H18ClFN2 — CID 11666838

IUPAC4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline
SMILESCN1Cc2c(ccc3c2CCN3)C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H18ClFN2/c1-22-9-14(11-2-4-16(19)17(20)8-11)12-3-5-18-13(6-7-21-18)15(12)10-22/h2-5,8,14,21H,6-7,9-10H2,1H3
InChIKeyDGBHHERHNSYKJN-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.02
Rot. Bonds1

About 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline

4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline (PubChem CID 11666838) has the molecular formula C18H18ClFN2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline
PubChem CID11666838
Molecular FormulaC18H18ClFN2
Molecular Weight316.81 g/mol
Exact Mass316.11
IUPAC Name4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline
SMILESCN1Cc2c(ccc3c2CCN3)C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H18ClFN2/c1-22-9-14(11-2-4-16(19)17(20)8-11)12-3-5-18-13(6-7-21-18)15(12)10-22/h2-5,8,14,21H,6-7,9-10H2,1H3
InChIKeyDGBHHERHNSYKJN-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline (CID 11666838) is 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline is CN1Cc2c(ccc3c2CCN3)C(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
The InChIKey is DGBHHERHNSYKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2/c1-22-9-14(11-2-4-16(19)17(20)8-11)12-3-5-18-13(6-7-21-18)15(12)10-22/h2-5,8,14,21H,6-7,9-10H2,1H3.
What are the key properties of 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline?
4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline has a molecular weight of 316.81 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-2-methyl-1,3,4,7,8,9-hexahydropyrrolo[2,3-h]isoquinoline is sourced from PubChem (CID 11666838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).