[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C24H21F2N3O — CID 69248880

IUPAC[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1)N1CCc2ccccc2C1
InChIInChI=1S/C24H21F2N3O/c25-18-7-8-20(19(26)12-18)29-23-16-6-5-15(11-16)21(23)22(27-29)24(30)28-10-9-14-3-1-2-4-17(14)13-28/h1-4,7-8,12,15-16H,5-6,9-11,13H2
InChIKeyRAMYXLXLBNVDCU-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.71
Rot. Bonds2

About [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 69248880) has the molecular formula C24H21F2N3O and a molecular weight of 405.45 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID69248880
Molecular FormulaC24H21F2N3O
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1)N1CCc2ccccc2C1
InChIInChI=1S/C24H21F2N3O/c25-18-7-8-20(19(26)12-18)29-23-16-6-5-15(11-16)21(23)22(27-29)24(30)28-10-9-14-3-1-2-4-17(14)13-28/h1-4,7-8,12,15-16H,5-6,9-11,13H2
InChIKeyRAMYXLXLBNVDCU-UHFFFAOYSA-N
XLogP4.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902
(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 15604280
(1S)-3-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 91474500
(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15604395
3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029710
3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029789
N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67030183
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-amine;hydrochloride
CID 69246778
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 39033571
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029300
[2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 88563712
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 69248880) is [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1)N1CCc2ccccc2C1.
What is the InChIKey of [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is RAMYXLXLBNVDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O/c25-18-7-8-20(19(26)12-18)29-23-16-6-5-15(11-16)21(23)22(27-29)24(30)28-10-9-14-3-1-2-4-17(14)13-28/h1-4,7-8,12,15-16H,5-6,9-11,13H2.
What are the key properties of [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 405.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 69248880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).