3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide

C22H22FN5O2 — CID 123977010

IUPAC3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide
SMILES[H]/N=C(\C/C=N/C)C(NC(=O)c1ccc2cnc(N)cc2c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H22FN5O2/c1-26-8-7-18(24)21(13-5-6-19(30-2)17(23)10-13)28-22(29)14-3-4-15-12-27-20(25)11-16(15)9-14/h3-6,8-12,21,24H,7H2,1-2H3,(H2,25,27)(H,28,29)/b24-18+,26-8+
InChIKeyLYMPPFUVCBYSMO-ISLFPBEASA-N
MW407.45 g/mol
LogP3.55
Rot. Bonds7

About 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide

3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide (PubChem CID 123977010) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide
PubChem CID123977010
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide
SMILES[H]/N=C(\C/C=N/C)C(NC(=O)c1ccc2cnc(N)cc2c1)c1ccc(OC)c(F)c1
InChIInChI=1S/C22H22FN5O2/c1-26-8-7-18(24)21(13-5-6-19(30-2)17(23)10-13)28-22(29)14-3-4-15-12-27-20(25)11-16(15)9-14/h3-6,8-12,21,24H,7H2,1-2H3,(H2,25,27)(H,28,29)/b24-18+,26-8+
InChIKeyLYMPPFUVCBYSMO-ISLFPBEASA-N
XLogP3.55
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide?
The IUPAC name of 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide (CID 123977010) is 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide?
The canonical SMILES for 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide is [H]/N=C(\C/C=N/C)C(NC(=O)c1ccc2cnc(N)cc2c1)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide?
The InChIKey is LYMPPFUVCBYSMO-ISLFPBEASA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-26-8-7-18(24)21(13-5-6-19(30-2)17(23)10-13)28-22(29)14-3-4-15-12-27-20(25)11-16(15)9-14/h3-6,8-12,21,24H,7H2,1-2H3,(H2,25,27)(H,28,29)/b24-18+,26-8+.
What are the key properties of 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide?
3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3-fluoro-4-methoxyphenyl)-2-imino-4-methyliminobutyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 123977010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).