(3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline

C20H20FN3 — CID 67668022

IUPAC(3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(CN2Cc3ccccc3C[C@H]2Cn2ccnc2)cc1
InChIInChI=1S/C20H20FN3/c21-19-7-5-16(6-8-19)12-24-13-18-4-2-1-3-17(18)11-20(24)14-23-10-9-22-15-23/h1-10,15,20H,11-14H2/t20-/m0/s1
InChIKeyWNTXFWZZAUUANV-FQEVSTJZSA-N
MW321.40 g/mol
LogP3.65
Rot. Bonds4

About (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline

(3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 67668022) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID67668022
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name(3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(CN2Cc3ccccc3C[C@H]2Cn2ccnc2)cc1
InChIInChI=1S/C20H20FN3/c21-19-7-5-16(6-8-19)12-24-13-18-4-2-1-3-17(18)11-20(24)14-23-10-9-22-15-23/h1-10,15,20H,11-14H2/t20-/m0/s1
InChIKeyWNTXFWZZAUUANV-FQEVSTJZSA-N
XLogP3.65
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 67668022) is (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is Fc1ccc(CN2Cc3ccccc3C[C@H]2Cn2ccnc2)cc1.
What is the InChIKey of (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is WNTXFWZZAUUANV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FN3/c21-19-7-5-16(6-8-19)12-24-13-18-4-2-1-3-17(18)11-20(24)14-23-10-9-22-15-23/h1-10,15,20H,11-14H2/t20-/m0/s1.
What are the key properties of (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
(3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 321.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67668022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).