6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one

C26H28FN3O2 — CID 68991253

IUPAC6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
SMILESO=c1c2ccc(OCC3CC3)cc2ccn1-c1ccc(N2CCC3(CCNC3)C2)c(F)c1
InChIInChI=1S/C26H28FN3O2/c27-23-14-20(3-6-24(23)29-12-9-26(17-29)8-10-28-16-26)30-11-7-19-13-21(32-15-18-1-2-18)4-5-22(19)25(30)31/h3-7,11,13-14,18,28H,1-2,8-10,12,15-17H2
InChIKeyBNKUUGRMWUGXEL-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.11
Rot. Bonds5

About 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one

6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one (PubChem CID 68991253) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
PubChem CID68991253
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
SMILESO=c1c2ccc(OCC3CC3)cc2ccn1-c1ccc(N2CCC3(CCNC3)C2)c(F)c1
InChIInChI=1S/C26H28FN3O2/c27-23-14-20(3-6-24(23)29-12-9-26(17-29)8-10-28-16-26)30-11-7-19-13-21(32-15-18-1-2-18)4-5-22(19)25(30)31/h3-7,11,13-14,18,28H,1-2,8-10,12,15-17H2
InChIKeyBNKUUGRMWUGXEL-UHFFFAOYSA-N
XLogP4.11
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one?
The IUPAC name of 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one (CID 68991253) is 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one is O=c1c2ccc(OCC3CC3)cc2ccn1-c1ccc(N2CCC3(CCNC3)C2)c(F)c1.
What is the InChIKey of 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one?
The InChIKey is BNKUUGRMWUGXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c27-23-14-20(3-6-24(23)29-12-9-26(17-29)8-10-28-16-26)30-11-7-19-13-21(32-15-18-1-2-18)4-5-22(19)25(30)31/h3-7,11,13-14,18,28H,1-2,8-10,12,15-17H2.
What are the key properties of 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one?
6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one is sourced from PubChem (CID 68991253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).