[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C27H34FN3O2 — CID 24898558

IUPAC[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc2c(c1)CN(C(=O)N1CCC3(CC1)CN(C(C)C)C3c1ccc(F)cc1)CC2
InChIInChI=1S/C27H34FN3O2/c1-19(2)31-18-27(25(31)21-4-7-23(28)8-5-21)11-14-29(15-12-27)26(32)30-13-10-20-6-9-24(33-3)16-22(20)17-30/h4-9,16,19,25H,10-15,17-18H2,1-3H3
InChIKeyMMXGWTDFJBKAQF-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.86
Rot. Bonds3

About [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 24898558) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID24898558
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc2c(c1)CN(C(=O)N1CCC3(CC1)CN(C(C)C)C3c1ccc(F)cc1)CC2
InChIInChI=1S/C27H34FN3O2/c1-19(2)31-18-27(25(31)21-4-7-23(28)8-5-21)11-14-29(15-12-27)26(32)30-13-10-20-6-9-24(33-3)16-22(20)17-30/h4-9,16,19,25H,10-15,17-18H2,1-3H3
InChIKeyMMXGWTDFJBKAQF-UHFFFAOYSA-N
XLogP4.86
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 24898558) is [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc2c(c1)CN(C(=O)N1CCC3(CC1)CN(C(C)C)C3c1ccc(F)cc1)CC2.
What is the InChIKey of [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MMXGWTDFJBKAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-19(2)31-18-27(25(31)21-4-7-23(28)8-5-21)11-14-29(15-12-27)26(32)30-13-10-20-6-9-24(33-3)16-22(20)17-30/h4-9,16,19,25H,10-15,17-18H2,1-3H3.
What are the key properties of [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 451.59 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 24898558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).