6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C26H27FN4O2 — CID 166094103

IUPAC6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
InChIInChI=1S/C26H27FN4O2/c1-15(2)31-13-20(14-31)33-19-6-3-16(4-7-19)22-12-23(25(28)30-24(22)27)17-5-8-21-18(11-17)9-10-29-26(21)32/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyGVDMMWVDEPMLLU-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.89
Rot. Bonds5

About 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094103) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166094103
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
InChIInChI=1S/C26H27FN4O2/c1-15(2)31-13-20(14-31)33-19-6-3-16(4-7-19)22-12-23(25(28)30-24(22)27)17-5-8-21-18(11-17)9-10-29-26(21)32/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyGVDMMWVDEPMLLU-UHFFFAOYSA-N
XLogP3.89
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094103) is 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1.
What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GVDMMWVDEPMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15(2)31-13-20(14-31)33-19-6-3-16(4-7-19)22-12-23(25(28)30-24(22)27)17-5-8-21-18(11-17)9-10-29-26(21)32/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H2,28,30)(H,29,32).
What are the key properties of 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 446.53 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).