(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide

C27H23F2N3O — CID 21341388

IUPAC(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2CN)cc1F)c1ccc2ccnc(C)c2c1
InChIInChI=1S/C27H23F2N3O/c1-16(19-8-7-18-11-12-31-17(2)23(18)13-19)26(29)27(33)32-25-10-9-20(14-24(25)28)22-6-4-3-5-21(22)15-30/h3-14H,15,30H2,1-2H3,(H,32,33)/b26-16+
InChIKeyBWMSPNWIJNWJRJ-WGOQTCKBSA-N
MW443.50 g/mol
LogP6.15
Rot. Bonds5

About (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide

(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide (PubChem CID 21341388) has the molecular formula C27H23F2N3O and a molecular weight of 443.50 g/mol. Its IUPAC name is (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide
PubChem CID21341388
Molecular FormulaC27H23F2N3O
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2CN)cc1F)c1ccc2ccnc(C)c2c1
InChIInChI=1S/C27H23F2N3O/c1-16(19-8-7-18-11-12-31-17(2)23(18)13-19)26(29)27(33)32-25-10-9-20(14-24(25)28)22-6-4-3-5-21(22)15-30/h3-14H,15,30H2,1-2H3,(H,32,33)/b26-16+
InChIKeyBWMSPNWIJNWJRJ-WGOQTCKBSA-N
XLogP6.15
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-(quinolin-3-yl)ethynyl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 16109040
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CID 57519544
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
4-(4-fluorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 9932896
N-(4-tert-butylphenyl)-4-(3-fluoropyridin-2-yl)benzamide
CID 11152242
3-amino-2-(4-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 46184600
US10251893, Cpd 50
CID 58447907
3-amino-N-isoquinolin-6-yl-2-(4-methylphenyl)propanamide
CID 59563759
3-amino-N-isoquinolin-6-yl-2-naphthalen-1-ylpropanamide
CID 127028823
3-amino-N-isoquinolin-6-yl-2-naphthalen-2-ylpropanamide
CID 127028824
3-amino-N-isoquinolin-6-yl-2-(2-methylphenyl)propanamide
CID 127031536
3-amino-2-(2-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031817

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide (CID 21341388) is (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2CN)cc1F)c1ccc2ccnc(C)c2c1.
What is the InChIKey of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide?
The InChIKey is BWMSPNWIJNWJRJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C27H23F2N3O/c1-16(19-8-7-18-11-12-31-17(2)23(18)13-19)26(29)27(33)32-25-10-9-20(14-24(25)28)22-6-4-3-5-21(22)15-30/h3-14H,15,30H2,1-2H3,(H,32,33)/b26-16+.
What are the key properties of (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide?
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide has a molecular weight of 443.50 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-(1-methylisoquinolin-7-yl)but-2-enamide is sourced from PubChem (CID 21341388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).