6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C27H30FN5O — CID 166092998

IUPAC6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)C1CCCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4F)C(=O)NCC5)n3)cc2)C1
InChIInChI=1S/C27H30FN5O/c1-16(2)19-4-3-11-33(15-19)20-7-5-17(6-8-20)24-14-31-26(29)25(32-24)22-12-18-9-10-30-27(34)21(18)13-23(22)28/h5-8,12-14,16,19H,3-4,9-11,15H2,1-2H3,(H2,29,31)(H,30,34)
InChIKeyBAKJVMIFIXCTIY-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.69
Rot. Bonds4

About 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092998) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092998
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)C1CCCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4F)C(=O)NCC5)n3)cc2)C1
InChIInChI=1S/C27H30FN5O/c1-16(2)19-4-3-11-33(15-19)20-7-5-17(6-8-20)24-14-31-26(29)25(32-24)22-12-18-9-10-30-27(34)21(18)13-23(22)28/h5-8,12-14,16,19H,3-4,9-11,15H2,1-2H3,(H2,29,31)(H,30,34)
InChIKeyBAKJVMIFIXCTIY-UHFFFAOYSA-N
XLogP4.69
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092998) is 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CC(C)C1CCCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4F)C(=O)NCC5)n3)cc2)C1.
What is the InChIKey of 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BAKJVMIFIXCTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-16(2)19-4-3-11-33(15-19)20-7-5-17(6-8-20)24-14-31-26(29)25(32-24)22-12-18-9-10-30-27(34)21(18)13-23(22)28/h5-8,12-14,16,19H,3-4,9-11,15H2,1-2H3,(H2,29,31)(H,30,34).
What are the key properties of 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 459.57 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).