(4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C20H18ClN3O — CID 18914316

IUPAC(4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1Cc2ccccc2CC1Cn1ccnc1
InChIInChI=1S/C20H18ClN3O/c21-18-7-5-15(6-8-18)20(25)24-12-17-4-2-1-3-16(17)11-19(24)13-23-10-9-22-14-23/h1-10,14,19H,11-13H2
InChIKeyQRQMLSQOHVXFTQ-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.80
Rot. Bonds3

About (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 18914316) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID18914316
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name(4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1Cc2ccccc2CC1Cn1ccnc1
InChIInChI=1S/C20H18ClN3O/c21-18-7-5-15(6-8-18)20(25)24-12-17-4-2-1-3-16(17)11-19(24)13-23-10-9-22-14-23/h1-10,14,19H,11-13H2
InChIKeyQRQMLSQOHVXFTQ-UHFFFAOYSA-N
XLogP3.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 18914316) is (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ccc(Cl)cc1)N1Cc2ccccc2CC1Cn1ccnc1.
What is the InChIKey of (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is QRQMLSQOHVXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c21-18-7-5-15(6-8-18)20(25)24-12-17-4-2-1-3-16(17)11-19(24)13-23-10-9-22-14-23/h1-10,14,19H,11-13H2.
What are the key properties of (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 351.84 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 18914316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).