2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid

C30H33FN4O4 — CID 156879498

IUPAC2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)nc(OC3CC4CN(C(C)C(=O)O)CC43)c2cc1N
InChIInChI=1S/C30H33FN4O4/c1-16(30(36)37)35-14-20-11-26(24(20)15-35)39-29-23-12-25(33)19(13-32)10-22(23)27(17-2-4-21(31)5-3-17)28(34-29)18-6-8-38-9-7-18/h2-5,10,12-13,16,18,20,24,26,32H,6-9,11,14-15,33H2,1H3,(H,36,37)/b32-13+
InChIKeyJPJVFKJMHWPVIB-JJKQSNDFSA-N
MW532.62 g/mol
LogP4.69
Rot. Bonds7

About 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid

2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid (PubChem CID 156879498) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
PubChem CID156879498
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)nc(OC3CC4CN(C(C)C(=O)O)CC43)c2cc1N
InChIInChI=1S/C30H33FN4O4/c1-16(30(36)37)35-14-20-11-26(24(20)15-35)39-29-23-12-25(33)19(13-32)10-22(23)27(17-2-4-21(31)5-3-17)28(34-29)18-6-8-38-9-7-18/h2-5,10,12-13,16,18,20,24,26,32H,6-9,11,14-15,33H2,1H3,(H,36,37)/b32-13+
InChIKeyJPJVFKJMHWPVIB-JJKQSNDFSA-N
XLogP4.69
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
CID 155734566
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
CID 167439663
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
CID 155734438
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
CID 155734401
(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
CID 168754367
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
CID 166783450
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide
CID 166783153

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid?
The IUPAC name of 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid (CID 156879498) is 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid.
What is the SMILES notation for 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid?
The canonical SMILES for 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid is [H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)nc(OC3CC4CN(C(C)C(=O)O)CC43)c2cc1N.
What is the InChIKey of 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid?
The InChIKey is JPJVFKJMHWPVIB-JJKQSNDFSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-16(30(36)37)35-14-20-11-26(24(20)15-35)39-29-23-12-25(33)19(13-32)10-22(23)27(17-2-4-21(31)5-3-17)28(34-29)18-6-8-38-9-7-18/h2-5,10,12-13,16,18,20,24,26,32H,6-9,11,14-15,33H2,1H3,(H,36,37)/b32-13+.
What are the key properties of 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid?
2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid has a molecular weight of 532.62 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid is sourced from PubChem (CID 156879498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).