6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one

C17H13ClFN3O — CID 155327545

IUPAC6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one
SMILESC=C1C(N)=C(NCc2ccc(F)cc2Cl)C(=O)c2cnccc21
InChIInChI=1S/C17H13ClFN3O/c1-9-12-4-5-21-8-13(12)17(23)16(15(9)20)22-7-10-2-3-11(19)6-14(10)18/h2-6,8,22H,1,7,20H2
InChIKeyBDOHANQDVXBVER-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.04
Rot. Bonds3

About 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one

6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one (PubChem CID 155327545) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one.

Molecular Properties

Compound Name6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one
PubChem CID155327545
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one
SMILESC=C1C(N)=C(NCc2ccc(F)cc2Cl)C(=O)c2cnccc21
InChIInChI=1S/C17H13ClFN3O/c1-9-12-4-5-21-8-13(12)17(23)16(15(9)20)22-7-10-2-3-11(19)6-14(10)18/h2-6,8,22H,1,7,20H2
InChIKeyBDOHANQDVXBVER-UHFFFAOYSA-N
XLogP3.04
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide
CID 25042474
N-[(2-chloro-4-fluorophenyl)methyl]-N'-(3-methyl-4-pyridinyl)ethane-1,2-diamine
CID 68761252
3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
CID 107573826
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 28563338
4-(2-chloro-5-fluorophenyl)pyridin-3-amine
CID 105395669
[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea
CID 103818257
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
5-bromo-2-chloro-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-3-amine
CID 114064009
2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one?
The IUPAC name of 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one (CID 155327545) is 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one.
What is the SMILES notation for 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one?
The canonical SMILES for 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one is C=C1C(N)=C(NCc2ccc(F)cc2Cl)C(=O)c2cnccc21.
What is the InChIKey of 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one?
The InChIKey is BDOHANQDVXBVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c1-9-12-4-5-21-8-13(12)17(23)16(15(9)20)22-7-10-2-3-11(19)6-14(10)18/h2-6,8,22H,1,7,20H2.
What are the key properties of 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one?
6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one has a molecular weight of 329.76 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(2-chloro-4-fluorophenyl)methylamino]-5-methylideneisoquinolin-8-one is sourced from PubChem (CID 155327545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).