6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C27H26FN5O — CID 166092882

IUPAC6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(C3CC3)C4)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C27H26FN5O/c28-22-10-20-16(7-8-30-26(20)34)9-21(22)24-25(29)31-12-23(32-24)15-1-3-17(4-2-15)27-11-18(27)13-33(14-27)19-5-6-19/h1-4,9-10,12,18-19H,5-8,11,13-14H2,(H2,29,31)(H,30,34)/t18-,27+/m0/s1
InChIKeyOGVJTDIDRDBFBO-XRHLQHRESA-N
MW455.54 g/mol
LogP3.55
Rot. Bonds4

About 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092882) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092882
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2ccc([C@]34C[C@H]3CN(C3CC3)C4)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C27H26FN5O/c28-22-10-20-16(7-8-30-26(20)34)9-21(22)24-25(29)31-12-23(32-24)15-1-3-17(4-2-15)27-11-18(27)13-33(14-27)19-5-6-19/h1-4,9-10,12,18-19H,5-8,11,13-14H2,(H2,29,31)(H,30,34)/t18-,27+/m0/s1
InChIKeyOGVJTDIDRDBFBO-XRHLQHRESA-N
XLogP3.55
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092882) is 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-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-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1ncc(-c2ccc([C@]34C[C@H]3CN(C3CC3)C4)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2.
What is the InChIKey of 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is OGVJTDIDRDBFBO-XRHLQHRESA-N. The full InChI is InChI=1S/C27H26FN5O/c28-22-10-20-16(7-8-30-26(20)34)9-21(22)24-25(29)31-12-23(32-24)15-1-3-17(4-2-15)27-11-18(27)13-33(14-27)19-5-6-19/h1-4,9-10,12,18-19H,5-8,11,13-14H2,(H2,29,31)(H,30,34)/t18-,27+/m0/s1.
What are the key properties of 6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[4-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 455.54 g/mol, XLogP of 3.55, 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-[(1S,5R)-3-cyclopropyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).