2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one

C25H30FN3O2 — CID 68990366

IUPAC2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(O)cc2CCN1c1ccc(N2CC[C@]3(CCN(CCCF)C3)C2)cc1
InChIInChI=1S/C25H30FN3O2/c26-11-1-12-27-14-9-25(17-27)10-15-28(18-25)20-2-4-21(5-3-20)29-13-8-19-16-22(30)6-7-23(19)24(29)31/h2-7,16,30H,1,8-15,17-18H2/t25-/m0/s1
InChIKeyZRFVJBSAADGUBZ-VWLOTQADSA-N
MW423.53 g/mol
LogP3.86
Rot. Bonds5

About 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one

2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 68990366) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID68990366
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(O)cc2CCN1c1ccc(N2CC[C@]3(CCN(CCCF)C3)C2)cc1
InChIInChI=1S/C25H30FN3O2/c26-11-1-12-27-14-9-25(17-27)10-15-28(18-25)20-2-4-21(5-3-20)29-13-8-19-16-22(30)6-7-23(19)24(29)31/h2-7,16,30H,1,8-15,17-18H2/t25-/m0/s1
InChIKeyZRFVJBSAADGUBZ-VWLOTQADSA-N
XLogP3.86
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one (CID 68990366) is 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(O)cc2CCN1c1ccc(N2CC[C@]3(CCN(CCCF)C3)C2)cc1.
What is the InChIKey of 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZRFVJBSAADGUBZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30FN3O2/c26-11-1-12-27-14-9-25(17-27)10-15-28(18-25)20-2-4-21(5-3-20)29-13-8-19-16-22(30)6-7-23(19)24(29)31/h2-7,16,30H,1,8-15,17-18H2/t25-/m0/s1.
What are the key properties of 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 423.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 68990366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).