2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C22H24FN3O2 — CID 97286208

IUPAC2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESO=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)[C@@H]1CCNC1)CC2
InChIInChI=1S/C22H24FN3O2/c23-20-4-2-1-3-16(20)12-21(27)25-19-6-5-15-8-10-26(14-18(15)11-19)22(28)17-7-9-24-13-17/h1-6,11,17,24H,7-10,12-14H2,(H,25,27)/t17-/m1/s1
InChIKeyROLYVRAPGIHVKI-QGZVFWFLSA-N
MW381.45 g/mol
LogP2.50
Rot. Bonds4

About 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 97286208) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID97286208
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESO=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)[C@@H]1CCNC1)CC2
InChIInChI=1S/C22H24FN3O2/c23-20-4-2-1-3-16(20)12-21(27)25-19-6-5-15-8-10-26(14-18(15)11-19)22(28)17-7-9-24-13-17/h1-6,11,17,24H,7-10,12-14H2,(H,25,27)/t17-/m1/s1
InChIKeyROLYVRAPGIHVKI-QGZVFWFLSA-N
XLogP2.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 97286208) is 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)[C@@H]1CCNC1)CC2.
What is the InChIKey of 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is ROLYVRAPGIHVKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-20-4-2-1-3-16(20)12-21(27)25-19-6-5-15-8-10-26(14-18(15)11-19)22(28)17-7-9-24-13-17/h1-6,11,17,24H,7-10,12-14H2,(H,25,27)/t17-/m1/s1.
What are the key properties of 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 381.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[2-[(3R)-pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 97286208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).