2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H26FN3O2 — CID 55738918

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1noc(C)c1CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c1-16-22(17(2)30-27-16)15-28-14-20-6-4-3-5-19(20)13-23(28)24(29)26-12-11-18-7-9-21(25)10-8-18/h3-10,23H,11-15H2,1-2H3,(H,26,29)
InChIKeyDYONXUGDCDTGOR-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.72
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55738918) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55738918
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1noc(C)c1CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c1-16-22(17(2)30-27-16)15-28-14-20-6-4-3-5-19(20)13-23(28)24(29)26-12-11-18-7-9-21(25)10-8-18/h3-10,23H,11-15H2,1-2H3,(H,26,29)
InChIKeyDYONXUGDCDTGOR-UHFFFAOYSA-N
XLogP3.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60503803
N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60513177
2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738492
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738887
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 112529882
(2S)-1-acetyl-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 92710265
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55843282
2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47021175
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 19483816
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 47039591

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55738918) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1noc(C)c1CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DYONXUGDCDTGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-16-22(17(2)30-27-16)15-28-14-20-6-4-3-5-19(20)13-23(28)24(29)26-12-11-18-7-9-21(25)10-8-18/h3-10,23H,11-15H2,1-2H3,(H,26,29).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55738918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).