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

C28H31FN4O3 — CID 166093494

IUPAC6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOCCN1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1
InChIInChI=1S/C28H31FN4O3/c1-35-15-14-33-12-9-22(10-13-33)36-21-5-2-18(3-6-21)24-17-25(27(30)32-26(24)29)19-4-7-23-20(16-19)8-11-31-28(23)34/h2-7,16-17,22H,8-15H2,1H3,(H2,30,32)(H,31,34)
InChIKeyBVCUITHAMAVQJC-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.91
Rot. Bonds7

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

6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093494) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093494
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOCCN1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1
InChIInChI=1S/C28H31FN4O3/c1-35-15-14-33-12-9-22(10-13-33)36-21-5-2-18(3-6-21)24-17-25(27(30)32-26(24)29)19-4-7-23-20(16-19)8-11-31-28(23)34/h2-7,16-17,22H,8-15H2,1H3,(H2,30,32)(H,31,34)
InChIKeyBVCUITHAMAVQJC-UHFFFAOYSA-N
XLogP3.91
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093494) is 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-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-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is COCCN1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1.
What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BVCUITHAMAVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-35-15-14-33-12-9-22(10-13-33)36-21-5-2-18(3-6-21)24-17-25(27(30)32-26(24)29)19-4-7-23-20(16-19)8-11-31-28(23)34/h2-7,16-17,22H,8-15H2,1H3,(H2,30,32)(H,31,34).
What are the key properties of 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 490.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).