(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone

C21H18F2N2O2 — CID 118326274

IUPAC(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
SMILESCCOc1nccc2c(C(=O)c3c(F)cc4c(c3F)CCC4N)cccc12
InChIInChI=1S/C21H18F2N2O2/c1-2-27-21-14-5-3-4-13(11(14)8-9-25-21)20(26)18-16(22)10-15-12(19(18)23)6-7-17(15)24/h3-5,8-10,17H,2,6-7,24H2,1H3
InChIKeyFWHJQQHZXBKTEA-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.09
Rot. Bonds4

About (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone

(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone (PubChem CID 118326274) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone.

Molecular Properties

Compound Name(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
PubChem CID118326274
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone
SMILESCCOc1nccc2c(C(=O)c3c(F)cc4c(c3F)CCC4N)cccc12
InChIInChI=1S/C21H18F2N2O2/c1-2-27-21-14-5-3-4-13(11(14)8-9-25-21)20(26)18-16(22)10-15-12(19(18)23)6-7-17(15)24/h3-5,8-10,17H,2,6-7,24H2,1H3
InChIKeyFWHJQQHZXBKTEA-UHFFFAOYSA-N
XLogP4.09
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone?
The IUPAC name of (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone (CID 118326274) is (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone.
What is the SMILES notation for (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone?
The canonical SMILES for (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone is CCOc1nccc2c(C(=O)c3c(F)cc4c(c3F)CCC4N)cccc12.
What is the InChIKey of (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone?
The InChIKey is FWHJQQHZXBKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-2-27-21-14-5-3-4-13(11(14)8-9-25-21)20(26)18-16(22)10-15-12(19(18)23)6-7-17(15)24/h3-5,8-10,17H,2,6-7,24H2,1H3.
What are the key properties of (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone?
(1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone has a molecular weight of 368.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4,6-difluoro-2,3-dihydro-1H-inden-5-yl)-(1-ethoxyisoquinolin-5-yl)methanone is sourced from PubChem (CID 118326274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).